BW 443C

acetic acid;(2S)-N-[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]-1-[(2S)-2-amino-3-(4-nitrophenyl)propanoyl]pyrrolidine-2-carboxamide

Also Known As: BW 443C|bw443c|BW-443C|Tyr-arg-gly-(4-nitro-phe)-pro-NH2|acetic acid;(2S)-N-[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]-1-[(2S)-2-amino-3-(4-nitrophenyl)propanoyl]pyrrolidine-2-carboxamide|L-Prolinamide, L-tyrosyl-D-arginylglycyl-4-nitro-L-phenylalanyl-, diacetate (salt)|Acetic acid--L-tyrosyl-N~5~-(diaminomethylidene)-D-ornithyl-N-[(2S)-1-(4-nitro-L-phenylalanyl)pyrrolidine-2-carbonyl]glycinamide (2/1)|acetic acid; (2S)-N-[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]-1-[(2S)-2-amino-3-(4-nitrophenyl)propanoyl]pyrrolidine-2-carboxamide

Molecular Formula	C35H50N10O12
Molecular Weight	802.36096 g/mol
LogP	-1.7896
Topological Polar Surface Area	382.0 Ų
Hydrogen Bond Donors	10
Hydrogen Bond Acceptors	15
Rotatable Bonds	15
Exact Mass	802.36096
Monoisotopic Mass	802.36096
Heavy Atoms	57
Complexity	1220.0

Chemical Identifiers

CAS Number	88331-14-0
SMILES	CC(=O)O.CC(=O)O.C1C[C@H](N(C1)C(=O)[C@H](CC2=CC=C(C=C2)[N+](=O)[O-])N)C(=O)NC(=O)CNC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@H](CC3=CC=C(C=C3)O)N
InChIKey	BXIXBSNBJITKTA-XUGSSHSWSA-N