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Valsynthese, part of the SSE Group, is a CDMO focused on highly energetic and highly hazardous chemistry.

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Synopsis

ACTIVE PHARMA INGREDIENTS

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Chemistry

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Also known as: 97653-85-5

Molecular Formula

C₅₇H₉₁N₁₉O₁₆

Molecular Weight

1302.5 g/mol

InChI Key

LZCXUJHSTWYBEA-FUYNMKNISA-N

1 2D Structure

Collagen I, alpha chain

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

[2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-6-amino-2-[[(2S)-2-[[2-[[(2S,4R)-4-hydroxypyrrolidine-2-carbonyl]amino]acetyl]amino]hexanoyl]amino]-5,6-ditritiohexanoyl]amino]acetyl]amino]-3-(4H-imidazol-4-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]acetyl] (2S)-2-[(2-aminoacetyl)amino]-4-methylpentanoate

2.1.2 InChI

InChI=1S/C57H91N19O16/c1-4-5-14-38(70-45(80)26-67-51(86)39-22-35(78)25-64-39)53(88)74-36(15-9-10-17-58)49(84)65-28-47(82)72-41(21-34-24-62-31-69-34)55(90)75-37(16-11-18-63-57(60)61)50(85)66-27-46(81)71-40(20-33-12-7-6-8-13-33)54(89)76-43(30-77)52(87)68-29-48(83)92-56(91)42(19-32(2)3)73-44(79)23-59/h6-8,12-13,24,31-32,34-43,64,77-78H,4-5,9-11,14-23,25-30,58-59H2,1-3H3,(H,65,84)(H,66,85)(H,67,86)(H,68,87)(H,70,80)(H,71,81)(H,72,82)(H,73,79)(H,74,88)(H,75,90)(H,76,89)(H4,60,61,63)/t34?,35-,36+,37+,38+,39+,40+,41+,42+,43+/m1/s1/i10T,17T/t10?,17?,34?,35-,36+,37+,38+,39+,40+,41+,42+,43+

2.1.3 InChI Key

LZCXUJHSTWYBEA-FUYNMKNISA-N

2.1.4 Canonical SMILES

CCCCC(C(=O)NC(CCCCN)C(=O)NCC(=O)NC(CC1C=NC=N1)C(=O)NC(CCCN=C(N)N)C(=O)NCC(=O)NC(CC2=CC=CC=C2)C(=O)NC(CO)C(=O)NCC(=O)OC(=O)C(CC(C)C)NC(=O)CN)NC(=O)CNC(=O)C3CC(CN3)O

2.1.5 Isomeric SMILES

[3H]C(CC[C@@H](C(=O)NCC(=O)N[C@@H](CC1C=NC=N1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)N[C@@H](CC2=CC=CC=C2)C(=O)N[C@@H](CO)C(=O)NCC(=O)OC(=O)[C@H](CC(C)C)NC(=O)CN)NC(=O)[C@H](CCCC)NC(=O)CNC(=O)[C@@H]3C[C@H](CN3)O)C([3H])N

2.2 Synonyms

2.2.1 MeSH Synonyms

1. Gly-leu-hyp-gly-nle-lys-gly-his-arg-gly-phe-ser-gly

2.2.2 Depositor-Supplied Synonyms

1. 97653-85-5

2.3 Create Date

2006-07-04

3 Chemical and Physical Properties

Molecular Formula	C₅₇H₉₁N₁₉O₁₆
Molecular Weight	1302.5 g/mol
XLogP3	-5.1
Hydrogen Bond Donor Count	18
Hydrogen Bond Acceptor Count	21
Rotatable Bond Count	44
Exact Mass	1301.70556639 g/mol
Monoisotopic Mass	1301.70556639 g/mol
Topological Polar Surface Area	557 Å²
Heavy Atom Count	92
Formal Charge	0
Complexity	2580
Isotope Atom Count	2
Defined Atom Stereocenter Count	9
Undefined Atom Stereocenter Count	3
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

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Collagen I, Alpha Chain

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