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ACTIVE PHARMA INGREDIENTS

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Synopsis

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Chemistry

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Also known as: 67338-70-9, Bombesin, tyr(4)-, Bombesin, tyrosine(4)-, Bombesin, 4-l-tyrosine-, Mfcd00167516

Molecular Formula

C₇₄H₁₀₈N₂₄O₁₉S

Molecular Weight

1669.9 g/mol

InChI Key

INDKYGYVKJQGBR-MMJACTKGSA-N

1 2D Structure

Bombesin Tyr4

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(2R)-N-[(2S)-1-[[(2S)-1-[[2-[[(2S)-4-amino-1-[[(2S)-5-amino-1-[[(2S)-1-[[1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-2-oxoethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]-2-[(5-oxopyrrolidine-2-carbonyl)amino]pentanediamide

2.1.2 InChI

InChI=1S/C74H108N24O19S/c1-7-37(4)61(73(117)91-45(62(78)106)24-26-118-6)98-71(115)52(29-41-32-81-35-86-41)89-59(105)34-85-72(116)60(36(2)3)97-63(107)38(5)87-69(113)51(28-40-31-83-44-12-9-8-11-43(40)44)96-68(112)49(19-22-55(76)101)94-70(114)53(30-56(77)102)90-58(104)33-84-64(108)50(27-39-14-16-42(99)17-15-39)95-65(109)46(13-10-25-82-74(79)80)92-67(111)48(18-21-54(75)100)93-66(110)47-20-23-57(103)88-47/h8-9,11-12,14-17,31-32,35-38,45-53,60-61,83,99H,7,10,13,18-30,33-34H2,1-6H3,(H2,75,100)(H2,76,101)(H2,77,102)(H2,78,106)(H,81,86)(H,84,108)(H,85,116)(H,87,113)(H,88,103)(H,89,105)(H,90,104)(H,91,117)(H,92,111)(H,93,110)(H,94,114)(H,95,109)(H,96,112)(H,97,107)(H,98,115)(H4,79,80,82)/t37?,38?,45-,46-,47?,48+,49-,50-,51-,52-,53-,60-,61-/m0/s1

2.1.3 InChI Key

INDKYGYVKJQGBR-MMJACTKGSA-N

2.1.4 Canonical SMILES

CCC(C)C(C(=O)NC(CCSC)C(=O)N)NC(=O)C(CC1=CN=CN1)NC(=O)CNC(=O)C(C(C)C)NC(=O)C(C)NC(=O)C(CC2=CNC3=CC=CC=C32)NC(=O)C(CCC(=O)N)NC(=O)C(CC(=O)N)NC(=O)CNC(=O)C(CC4=CC=C(C=C4)O)NC(=O)C(CCCNC(=N)N)NC(=O)C(CCC(=O)N)NC(=O)C5CCC(=O)N5

2.1.5 Isomeric SMILES

CCC(C)[C@@H](C(=O)N[C@@H](CCSC)C(=O)N)NC(=O)[C@H](CC1=CN=CN1)NC(=O)CNC(=O)[C@H](C(C)C)NC(=O)C(C)NC(=O)[C@H](CC2=CNC3=CC=CC=C32)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CC(=O)N)NC(=O)CNC(=O)[C@H](CC4=CC=C(C=C4)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](CCC(=O)N)NC(=O)C5CCC(=O)N5

2.2 Synonyms

2.2.1 MeSH Synonyms

1. Bombesin, Tyr(4)-

2. Bombesin, Tyrosine(4)-

2.2.2 Depositor-Supplied Synonyms

1. 67338-70-9

2. Bombesin, Tyr(4)-

3. Bombesin, Tyrosine(4)-

4. Bombesin, 4-l-tyrosine-

5. Mfcd00167516

2.3 Create Date

2007-07-03

3 Chemical and Physical Properties

Molecular Formula	C₇₄H₁₀₈N₂₄O₁₉S
Molecular Weight	1669.9 g/mol
XLogP3	-4.5
Hydrogen Bond Donor Count	24
Hydrogen Bond Acceptor Count	22
Rotatable Bond Count	52
Exact Mass	1668.79432849 g/mol
Monoisotopic Mass	1668.79432849 g/mol
Topological Polar Surface Area	732 Å²
Heavy Atom Count	118
Formal Charge	0
Complexity	3540
Isotope Atom Count	0
Defined Atom Stereocenter Count	10
Undefined Atom Stereocenter Count	3
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1