(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-azanyl-2-[[(2S)-2-azanyl-3-oxidanyl-propanoyl]amino]hexanoyl]amino]-3-methyl-butanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidin-2-yl]carbonylamino]-5-[bis(azanyl)methylideneamino]pentanoic acid

Systemtic Name: (2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-azanyl-2-[[(2S)-2-azanyl-3-oxidanyl-propanoyl]amino]hexanoyl]amino]-3-methyl-butanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidin-2-yl]carbonylamino]-5-[bis(azanyl)methylideneamino]pentanoic acid Openeye Name: (2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-amino-3-hydroxy-propanoyl]amino]hexanoyl]amino]-3-methyl-butanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-5-guanidino-pentanoic acid CAS Name: (2S)-2-[[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-amino-3-hydroxy-1-oxopropyl]amino]-1-oxohexyl]amino]-3-methyl-1-oxobutyl]amino]-3-(4-hydroxyphenyl)-1-oxopropyl]amino]-3-(1H-imidazol-5-yl)-1-oxopropyl]-2-pyrrolidinyl]-oxomethyl]amino]-5-(diaminomethylideneamino)pentanoic acid IUPAC Name: (2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]hexanoyl]amino]-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid Traditional Name: (2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-amino-3-hydroxy-propanoyl]amino]hexanoyl]amino]-3-methyl-butanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]prolyl]amino]-5-guanidino-valeric acid Formula: C40H63N13O10 MolecularWeight: 886.00932

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)C(C(=O)NC(CC1=CC=C(C=C1)O)C(=O)NC(CC2=CN=CN2)C(=O)N3CCCC3C(=O)NC(CCCN=C(N)N)C(=O)O)NC(=O)C(CCCCN)NC(=O)C(CO)N

Isomeric SMILES

CC(C)[C@@H](C(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)N[C@@H](CC2=CN=CN2)C(=O)N3CCC[C@H]3C(=O)N[C@@H](CCCN=C(N)N)C(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)N

InChI

InChI=1S/C40H63N13O10/c1-22(2)32(52-34(57)27(7-3-4-14-41)48-33(56)26(42)20-54)37(60)50-29(17-23-10-12-25(55)13-11-23)35(58)51-30(18-24-19-45-21-47-24)38(61)53-16-6-9-31(53)36(59)49-28(39(62)63)8-5-15-46-40(43)44/h10-13,19,21-22,26-32,54-55H,3-9,14-18,20,41-42H2,1-2H3,(H,45,47)(H,48,56)(H,49,59)(H,50,60)(H,51,58)(H,52,57)(H,62,63)(H4,43,44,46)/t26-,27-,28-,29-,30-,31-,32-/m0/s1