VL5KG0JL3S

(2R,3R)-2-[[(2R)-2-[[(2R)-2-acetamido-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-N-[(2R)-1-[[(2R)-1-[[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-3-methylpentanamide

Also Known As: J1.041.039H|D-Phenylalaninamide, N-acetyl-D-histidyl-D-phenylalanyl-D-isoleucyl-D-arginyl-D-tryptophyl-|(2R,3R)-2-[[(2R)-2-[[(2R)-2-acetamido-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-N-[(2R)-1-[[(2R)-1-[[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-3-methylpentanamide|(2R,3R)-2-((R)-2-((R)-2-acetamido-3-(1H-imidazol-4-yl)propanamido)-3-phenylpropanamido)-N-((R)-1-(((R)-1-(((R)-1-amino-1-oxo-3-phenylpropan-2-yl)amino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl)amino)-5-guanidino-1-oxopentan-2-yl)-3-methylpentanamide|(2R,3R)-N-[(1R)-4-carbamimidamido-1-{[(1R)-1-{[(1R)-1-carbamoyl-2-phenylethyl]carbamoyl}-2-(1H-indol-3-yl)ethyl]carbamoyl}butyl]-2-[(2R)-2-[(2R)-2-acetamido-3-(1H-imidazol-4-yl)propanamido]-3-phenylpropanamido]-3-methylpentanamide

Molecular Formula	C49H63N13O7
Molecular Weight	945.4973 g/mol
LogP	0.6753
Topological Polar Surface Area	326.56 Ų
Hydrogen Bond Donors	11
Hydrogen Bond Acceptors	9
Rotatable Bonds	26
Exact Mass	945.4973
Monoisotopic Mass	945.4973
Heavy Atoms	69
Complexity	2528.2026

Chemical Identifiers

CAS Number	212966-15-9
SMILES	CC[C@@H](C)[C@H](C(=O)N[C@H](CCCN=C(N)N)C(=O)N[C@H](CC1=CNC2=CC=CC=C21)C(=O)N[C@H](CC3=CC=CC=C3)C(=O)N)NC(=O)[C@@H](CC4=CC=CC=C4)NC(=O)[C@@H](CC5=CN=CN5)NC(=O)C