(3S,4S)-4-[[(2S)-2-[[(2S)-2-acetamido-3-naphthalen-1-yl-propanoyl]amino]-6-azanyl-hexanoyl]amino]-N-[(2S)-1-[[(2S)-1-azanyl-1-oxidanylidene-3-phenyl-propan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]-6-methyl-3-oxidanyl-heptanamide

Systemtic Name: (3S,4S)-4-[[(2S)-2-[[(2S)-2-acetamido-3-naphthalen-1-yl-propanoyl]amino]-6-azanyl-hexanoyl]amino]-N-[(2S)-1-[[(2S)-1-azanyl-1-oxidanylidene-3-phenyl-propan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]-6-methyl-3-oxidanyl-heptanamide Openeye Name: (3S,4S)-4-[[(2S)-2-[[(2S)-2-acetamido-3-(1-naphthyl)propanoyl]amino]-6-amino-hexanoyl]amino]-N-[(1S)-1-[[(1S)-2-amino-1-benzyl-2-oxo-ethyl]carbamoyl]-3-methyl-butyl]-3-hydroxy-6-methyl-heptanamide CAS Name: (3S,4S)-4-[[(2S)-2-[[(2S)-2-acetamido-3-(1-naphthalenyl)-1-oxopropyl]amino]-6-amino-1-oxohexyl]amino]-N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-3-hydroxy-6-methylheptanamide IUPAC Name: (3S,4S)-4-[[(2S)-2-[[(2S)-2-acetamido-3-naphthalen-1-ylpropanoyl]amino]-6-aminohexanoyl]amino]-N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-3-hydroxy-6-methylheptanamide Traditional Name: (3S,4S)-4-[[(2S)-2-[[(2S)-2-acetamido-3-(1-naphthyl)propanoyl]amino]-6-amino-hexanoyl]amino]-N-[(1S)-1-[[(1S)-2-amino-1-benzyl-2-keto-ethyl]carbamoyl]-3-methyl-butyl]-3-hydroxy-6-methyl-enanthamide Formula: C44H63N7O7 MolecularWeight: 802.01372

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)CC(C(CC(=O)NC(CC(C)C)C(=O)NC(CC1=CC=CC=C1)C(=O)N)O)NC(=O)C(CCCCN)NC(=O)C(CC2=CC=CC3=CC=CC=C32)NC(=O)C

Isomeric SMILES

CC(C)C[C@@H]([C@H](CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC2=CC=CC3=CC=CC=C32)NC(=O)C

InChI

InChI=1S/C44H63N7O7/c1-27(2)22-35(39(53)26-40(54)48-37(23-28(3)4)43(57)51-36(41(46)55)24-30-14-7-6-8-15-30)50-42(56)34(20-11-12-21-45)49-44(58)38(47-29(5)52)25-32-18-13-17-31-16-9-10-19-33(31)32/h6-10,13-19,27-28,34-39,53H,11-12,20-26,45H2,1-5H3,(H2,46,55)(H,47,52)(H,48,54)(H,49,58)(H,50,56)(H,51,57)/t34-,35-,36-,37-,38-,39-/m0/s1