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Also known as: 134457-26-4, Azaline a, Dtxsid20158714, 1-acnal-2-cpa-3-pal-5,6-lys-8-ilys-10-ala-gnrh, Gnrh, ac-nal(1)-cpa(2)-pal(3)-lys(5,6)-ilys(8)-ala(10)-, (s)-n-((2r,4s,7r)-7-acetamido-2-amino-4-((n6-(5-amino-1h-1,2,4-triazol-3-yl)-d-lysyl-l-leucyl)(n6-(5-amino-1h-1,2,4-triazol-3-yl)-l-lysyl)carbamoyl)-1-(4-chlorophenyl)-8-(naphthalen-2-yl)-3,6-dioxooctan-4-yl)-n-(((r)-2-amino-3-(pyridin-3-yl)propanoyl)-l-seryl)-1-(n6-isopropyl-l-lysyl)pyrrolidine-2-carboxamide

Molecular Formula

C₇₄H₁₀₆ClN₂₃O₁₂

Molecular Weight

1545.2 g/mol

InChI Key

XHCGTVHIQUXPRM-SSIREWOPSA-N

1 2D Structure

Azaline

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(2S)-N-[(2R,4S,7R)-7-acetamido-2-amino-4-[[(2S)-2-amino-6-[(5-amino-1H-1,2,4-triazol-3-yl)amino]hexanoyl]-[(2S)-2-[[(2R)-2-amino-6-[(5-amino-1H-1,2,4-triazol-3-yl)amino]hexanoyl]amino]-4-methylpentanoyl]carbamoyl]-1-(4-chlorophenyl)-8-naphthalen-2-yl-3,6-dioxooctan-4-yl]-1-[(2S)-2-amino-6-(propan-2-ylamino)hexanoyl]-N-[(2S)-2-[[(2R)-2-amino-3-pyridin-3-ylpropanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carboxamide

2.1.2 InChI

InChI=1S/C74H106ClN23O12/c1-42(2)34-57(88-62(103)51(76)19-8-12-31-85-72-90-70(81)92-94-72)66(107)97(65(106)53(78)21-10-13-32-86-73-91-71(82)93-95-73)69(110)74(61(102)54(79)36-45-24-27-50(75)28-25-45,39-60(101)56(87-44(5)100)38-46-23-26-48-17-6-7-18-49(48)35-46)98(67(108)58(41-99)89-63(104)55(80)37-47-16-14-29-83-40-47)68(109)59-22-15-33-96(59)64(105)52(77)20-9-11-30-84-43(3)4/h6-7,14,16-18,23-29,35,40,42-43,51-59,84,99H,8-13,15,19-22,30-34,36-39,41,76-80H2,1-5H3,(H,87,100)(H,88,103)(H,89,104)(H4,81,85,90,92,94)(H4,82,86,91,93,95)/t51-,52+,53+,54-,55-,56-,57+,58+,59+,74+/m1/s1

2.1.3 InChI Key

XHCGTVHIQUXPRM-SSIREWOPSA-N

2.1.4 Canonical SMILES

CC(C)CC(C(=O)N(C(=O)C(CCCCNC1=NNC(=N1)N)N)C(=O)C(CC(=O)C(CC2=CC3=CC=CC=C3C=C2)NC(=O)C)(C(=O)C(CC4=CC=C(C=C4)Cl)N)N(C(=O)C5CCCN5C(=O)C(CCCCNC(C)C)N)C(=O)C(CO)NC(=O)C(CC6=CN=CC=C6)N)NC(=O)C(CCCCNC7=NNC(=N7)N)N

2.1.5 Isomeric SMILES

CC(C)C[C@@H](C(=O)N(C(=O)[C@H](CCCCNC1=NNC(=N1)N)N)C(=O)[C@](CC(=O)[C@@H](CC2=CC3=CC=CC=C3C=C2)NC(=O)C)(C(=O)[C@@H](CC4=CC=C(C=C4)Cl)N)N(C(=O)[C@@H]5CCCN5C(=O)[C@H](CCCCNC(C)C)N)C(=O)[C@H](CO)NC(=O)[C@@H](CC6=CN=CC=C6)N)NC(=O)[C@@H](CCCCNC7=NNC(=N7)N)N

2.2 Synonyms

2.2.1 MeSH Synonyms

1. 1-acnal-2-cpa-3-pal-5,6-lys-8-ilys-10-ala-gnrh

2. Gnrh, Ac-nal(1)-cpa(2)-pal(3)-lys(5,6)-ilys(8)-ala(10)-

3. Lhrh,-n-acetyl-2-naphthylalanyl(1)-4-chlorophenylalanyl(2)-3-pyridylalanyl(3)-lysyl(5,6)-iodolysyl(8)-alanine(10)-

2.2.2 Depositor-Supplied Synonyms

1. 134457-26-4

2. Azaline A

3. Dtxsid20158714

4. 1-acnal-2-cpa-3-pal-5,6-lys-8-ilys-10-ala-gnrh

5. Gnrh, Ac-nal(1)-cpa(2)-pal(3)-lys(5,6)-ilys(8)-ala(10)-

6. (s)-n-((2r,4s,7r)-7-acetamido-2-amino-4-((n6-(5-amino-1h-1,2,4-triazol-3-yl)-d-lysyl-l-leucyl)(n6-(5-amino-1h-1,2,4-triazol-3-yl)-l-lysyl)carbamoyl)-1-(4-chlorophenyl)-8-(naphthalen-2-yl)-3,6-dioxooctan-4-yl)-n-(((r)-2-amino-3-(pyridin-3-yl)propanoyl)-l-seryl)-1-(n6-isopropyl-l-lysyl)pyrrolidine-2-carboxamide

7. D-alaninamide, N-acetyl-3-(2-naphthalenyl)-d-alanyl-4-chloro-d-phenylalanyl-3-(3-pyridinyl)-d-alanyl-l-seryl-n6-(5-amino-1h-1,2,4-triazol-3-yl)-l-lysyl-n6-(5-amino-1h-a,2,4-triazol-3-yl)-d-lysyl-l-leucyl-n6-(1-methylethyl)-l-lysyl-l-prolyl-

8. Lhrh, N-acetyl-2-naphthylalanyl(1)-4-chlorophenylalanyl(2)-3-pyridylalanyl(3)-lysyl(5,6)-iodolysyl(8)-alanine(10)-

9. Lhrh,-n-acetyl-2-naphthylalanyl(1)-4-chlorophenylalanyl(2)-3-pyridylalanyl(3)-lysyl(5,6)-iodolysyl(8)-alanine(10)-

10. N-acetyl-3-(2-naphthalenyl)-d-alanyl-4-chloro-d-phenylalanyl-3-(3-pyridinyl)-d-alanyl-l-seryl-n6-(5-amino-1h-1,2,4-triazol-3-yl)-l-lysyl-n6-(5-amino-1h-1,2,4-triazol-3-yl)-d-lysyl-l-leucyl-n6-(1-methylethyl)-l-lysyl-l-prolyl-d-alaninamide

2.3 Create Date

2007-07-03

3 Chemical and Physical Properties

Molecular Formula	C₇₄H₁₀₆ClN₂₃O₁₂
Molecular Weight	1545.2 g/mol
XLogP3	2.6
Hydrogen Bond Donor Count	16
Hydrogen Bond Acceptor Count	27
Rotatable Bond Count	44
Exact Mass	1543.8079836 g/mol
Monoisotopic Mass	1543.8079836 g/mol
Topological Polar Surface Area	568 Å²
Heavy Atom Count	110
Formal Charge	0
Complexity	3010
Isotope Atom Count	0
Defined Atom Stereocenter Count	10
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1