(2S)-2-[[(2S)-1-[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-[bis(azanyl)methylideneamino]-2-[2-(methylamino)ethanoylamino]pentanoyl]amino]-3-methyl-butanoyl]amino]-5-methoxy-pentanoyl]amino]-3-methyl-pentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidin-2-yl]carbonylamino]-3-phenyl-propanoic acid

Systemtic Name: (2S)-2-[[(2S)-1-[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-[bis(azanyl)methylideneamino]-2-[2-(methylamino)ethanoylamino]pentanoyl]amino]-3-methyl-butanoyl]amino]-5-methoxy-pentanoyl]amino]-3-methyl-pentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidin-2-yl]carbonylamino]-3-phenyl-propanoic acid Openeye Name: (2S)-2-[[(2S)-1-[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-guanidino-2-[[2-(methylamino)acetyl]amino]pentanoyl]amino]-3-methyl-butanoyl]amino]-5-methoxy-pentanoyl]amino]-3-methyl-pentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-phenyl-propanoic acid CAS Name: (2S)-2-[[[(2S)-1-[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[2-(methylamino)-1-oxoethyl]amino]-1-oxopentyl]amino]-3-methyl-1-oxobutyl]amino]-5-methoxy-1-oxopentyl]amino]-3-methyl-1-oxopentyl]amino]-3-(1H-imidazol-5-yl)-1-oxopropyl]-2-pyrrolidinyl]-oxomethyl]amino]-3-phenylpropanoic acid IUPAC Name: (2S)-2-[[(2S)-1-[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[2-(methylamino)acetyl]amino]pentanoyl]amino]-3-methylbutanoyl]amino]-5-methoxypentanoyl]amino]-3-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid Traditional Name: (2S)-2-[[(2S)-1-[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-guanidino-2-(sarcosylamino)pentanoyl]amino]-3-methyl-butanoyl]amino]-5-methoxy-pentanoyl]amino]-3-methyl-pentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]prolyl]amino]-3-phenyl-propionic acid Formula: C46H73N13O10 MolecularWeight: 968.15292

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Descriptors Computed from Structure

Canonical SMILES:

CCC(C)C(C(=O)NC(CC1=CN=CN1)C(=O)N2CCCC2C(=O)NC(CC3=CC=CC=C3)C(=O)O)NC(=O)C(CCCOC)NC(=O)C(C(C)C)NC(=O)C(CCCN=C(N)N)NC(=O)CNC

Isomeric SMILES

CC[C@H](C)[C@@H](C(=O)N[C@@H](CC1=CN=CN1)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC3=CC=CC=C3)C(=O)O)NC(=O)[C@H](CCCOC)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)CNC

InChI

InChI=1S/C46H73N13O10/c1-7-28(4)38(58-40(62)32(17-13-21-69-6)54-42(64)37(27(2)3)57-39(61)31(53-36(60)25-49-5)16-11-19-51-46(47)48)43(65)55-33(23-30-24-50-26-52-30)44(66)59-20-12-18-35(59)41(63)56-34(45(67)68)22-29-14-9-8-10-15-29/h8-10,14-15,24,26-28,31-35,37-38,49H,7,11-13,16-23,25H2,1-6H3,(H,50,52)(H,53,60)(H,54,64)(H,55,65)(H,56,63)(H,57,61)(H,58,62)(H,67,68)(H4,47,48,51)/t28-,31-,32-,33-,34-,35-,37-,38-/m0/s1