(2S)-6-azanyl-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-[bis(azanyl)methylideneamino]-2-[[(2S)-2-[(2,6-dimethylphenyl)carbonylamino]-3-methyl-butanoyl]amino]pentanoyl]amino]-3-phenyl-propanoyl]amino]-3-phenyl-propanoyl]amino]hexanoic acid

Systemtic Name: (2S)-6-azanyl-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-[bis(azanyl)methylideneamino]-2-[[(2S)-2-[(2,6-dimethylphenyl)carbonylamino]-3-methyl-butanoyl]amino]pentanoyl]amino]-3-phenyl-propanoyl]amino]-3-phenyl-propanoyl]amino]hexanoic acid Openeye Name: (2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(2,6-dimethylbenzoyl)amino]-3-methyl-butanoyl]amino]-5-guanidino-pentanoyl]amino]-3-phenyl-propanoyl]amino]-3-phenyl-propanoyl]amino]hexanoic acid CAS Name: (2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2,6-dimethylphenyl)-oxomethyl]amino]-3-methyl-1-oxobutyl]amino]-1-oxopentyl]amino]-1-oxo-3-phenylpropyl]amino]-1-oxo-3-phenylpropyl]amino]hexanoic acid IUPAC Name: (2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[(2,6-dimethylbenzoyl)amino]-3-methylbutanoyl]amino]pentanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]hexanoic acid Traditional Name: (2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(2,6-dimethylbenzoyl)amino]-3-methyl-butanoyl]amino]-5-guanidino-pentanoyl]amino]-3-phenyl-propanoyl]amino]-3-phenyl-propanoyl]amino]hexanoic acid Formula: C44H61N9O7 MolecularWeight: 828.01124

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C(=CC=C1)C)C(=O)NC(C(C)C)C(=O)NC(CCCN=C(N)N)C(=O)NC(CC2=CC=CC=C2)C(=O)NC(CC3=CC=CC=C3)C(=O)NC(CCCCN)C(=O)O

Isomeric SMILES

CC1=C(C(=CC=C1)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)N[C@@H](CC3=CC=CC=C3)C(=O)N[C@@H](CCCCN)C(=O)O

InChI

InChI=1S/C44H61N9O7/c1-27(2)37(53-41(57)36-28(3)15-13-16-29(36)4)42(58)49-32(22-14-24-48-44(46)47)38(54)51-35(26-31-19-9-6-10-20-31)40(56)52-34(25-30-17-7-5-8-18-30)39(55)50-33(43(59)60)21-11-12-23-45/h5-10,13,15-20,27,32-35,37H,11-12,14,21-26,45H2,1-4H3,(H,49,58)(H,50,55)(H,51,54)(H,52,56)(H,53,57)(H,59,60)(H4,46,47,48)/t32-,33-,34-,35-,37-/m0/s1