(4S)-4-[[(2S)-2-[[(2S)-2,6-bis(azanyl)hexanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-[[(2S)-1-[[(2S)-1-[[(2S)-5-[bis(azanyl)methylideneamino]-1-oxidanylidene-1-[[(2S)-1-oxidanyl-1-oxidanylidene-3-phenyl-propan-2-yl]amino]pentan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxidanylidene-propan-2-yl]amino]-5-oxidanylidene-pentanoic acid

Systemtic Name: (4S)-4-[[(2S)-2-[[(2S)-2,6-bis(azanyl)hexanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-[[(2S)-1-[[(2S)-1-[[(2S)-5-[bis(azanyl)methylideneamino]-1-oxidanylidene-1-[[(2S)-1-oxidanyl-1-oxidanylidene-3-phenyl-propan-2-yl]amino]pentan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxidanylidene-propan-2-yl]amino]-5-oxidanylidene-pentanoic acid Openeye Name: (4S)-5-[[(1S)-2-[[(1S)-1-[[(1S)-1-[[(1S)-1-benzyl-2-hydroxy-2-oxo-ethyl]carbamoyl]-4-guanidino-butyl]carbamoyl]-3-methyl-butyl]amino]-1-[(4-hydroxyphenyl)methyl]-2-oxo-ethyl]amino]-4-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-oxo-pentanoic acid CAS Name: (4S)-5-[[(2S)-1-[[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-1-hydroxy-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-4-[[(2S)-2-[[(2S)-2,6-diamino-1-oxohexyl]amino]-3-(1H-imidazol-5-yl)-1-oxopropyl]amino]-5-oxopentanoic acid IUPAC Name: (4S)-4-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-[[(2S)-1-[[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-1-hydroxy-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid Traditional Name: (4S)-5-[[(1S)-2-[[(1S)-1-[[(1S)-1-[[(1S)-1-benzyl-2-hydroxy-2-keto-ethyl]carbamoyl]-4-guanidino-butyl]carbamoyl]-3-methyl-butyl]amino]-1-(4-hydroxybenzyl)-2-keto-ethyl]amino]-4-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-keto-valeric acid Formula: C47H69N13O11 MolecularWeight: 992.13126

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)CC(C(=O)NC(CCCN=C(N)N)C(=O)NC(CC1=CC=CC=C1)C(=O)O)NC(=O)C(CC2=CC=C(C=C2)O)NC(=O)C(CCC(=O)O)NC(=O)C(CC3=CN=CN3)NC(=O)C(CCCCN)N

Isomeric SMILES

CC(C)C[C@@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)O)NC(=O)[C@H](CC2=CC=C(C=C2)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC3=CN=CN3)NC(=O)[C@H](CCCCN)N

InChI

InChI=1S/C47H69N13O11/c1-27(2)21-35(43(67)55-33(12-8-20-53-47(50)51)41(65)60-38(46(70)71)23-28-9-4-3-5-10-28)58-44(68)36(22-29-13-15-31(61)16-14-29)59-42(66)34(17-18-39(62)63)56-45(69)37(24-30-25-52-26-54-30)57-40(64)32(49)11-6-7-19-48/h3-5,9-10,13-16,25-27,32-38,61H,6-8,11-12,17-24,48-49H2,1-2H3,(H,52,54)(H,55,67)(H,56,69)(H,57,64)(H,58,68)(H,59,66)(H,60,65)(H,62,63)(H,70,71)(H4,50,51,53)/t32-,33-,34-,35-,36-,37-,38-/m0/s1