(2S)-2-[[(2S)-1-[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-[bis(azanyl)methylideneamino]-2-[2-(dimethylamino)ethanoylamino]pentanoyl]amino]-3-methyl-butanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]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-(dimethylamino)ethanoylamino]pentanoyl]amino]-3-methyl-butanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]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)-2-[[2-(dimethylamino)acetyl]amino]-5-guanidino-pentanoyl]amino]-3-methyl-butanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]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-(dimethylamino)-1-oxoethyl]amino]-1-oxopentyl]amino]-3-methyl-1-oxobutyl]amino]-3-(4-hydroxyphenyl)-1-oxopropyl]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-(dimethylamino)acetyl]amino]pentanoyl]amino]-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]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)-2-[[2-(dimethylamino)acetyl]amino]-5-guanidino-pentanoyl]amino]-3-methyl-butanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methyl-pentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]prolyl]amino]-3-phenyl-propionic acid Formula: C50H73N13O10 MolecularWeight: 1016.19572

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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(CC4=CC=C(C=C4)O)NC(=O)C(C(C)C)NC(=O)C(CCCN=C(N)N)NC(=O)CN(C)C

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](CC4=CC=C(C=C4)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)CN(C)C

InChI

InChI=1S/C50H73N13O10/c1-7-30(4)42(47(70)58-37(25-33-26-53-28-55-33)48(71)63-22-12-16-39(63)45(68)59-38(49(72)73)24-31-13-9-8-10-14-31)61-44(67)36(23-32-17-19-34(64)20-18-32)57-46(69)41(29(2)3)60-43(66)35(15-11-21-54-50(51)52)56-40(65)27-62(5)6/h8-10,13-14,17-20,26,28-30,35-39,41-42,64H,7,11-12,15-16,21-25,27H2,1-6H3,(H,53,55)(H,56,65)(H,57,69)(H,58,70)(H,59,68)(H,60,66)(H,61,67)(H,72,73)(H4,51,52,54)/t30-,35-,36-,37-,38-,39-,41-,42-/m0/s1