(4S)-4-[[(3S,4S)-4-[[(2S)-2-[[(2S)-2-acetamido-3-naphthalen-1-yl-propanoyl]amino]-3-methyl-butanoyl]amino]-6-methyl-3-oxidanyl-heptanoyl]amino]-5-[[(2S)-1-azanyl-3-naphthalen-1-yl-1-oxidanylidene-propan-2-yl]amino]-5-oxidanylidene-pentanoic acid

Systemtic Name: (4S)-4-[[(3S,4S)-4-[[(2S)-2-[[(2S)-2-acetamido-3-naphthalen-1-yl-propanoyl]amino]-3-methyl-butanoyl]amino]-6-methyl-3-oxidanyl-heptanoyl]amino]-5-[[(2S)-1-azanyl-3-naphthalen-1-yl-1-oxidanylidene-propan-2-yl]amino]-5-oxidanylidene-pentanoic acid Openeye Name: (4S)-4-[[(3S,4S)-4-[[(2S)-2-[[(2S)-2-acetamido-3-(1-naphthyl)propanoyl]amino]-3-methyl-butanoyl]amino]-3-hydroxy-6-methyl-heptanoyl]amino]-5-[[(1S)-2-amino-1-(1-naphthylmethyl)-2-oxo-ethyl]amino]-5-oxo-pentanoic acid CAS Name: (4S)-4-[[(3S,4S)-4-[[(2S)-2-[[(2S)-2-acetamido-3-(1-naphthalenyl)-1-oxopropyl]amino]-3-methyl-1-oxobutyl]amino]-3-hydroxy-6-methyl-1-oxoheptyl]amino]-5-[[(2S)-1-amino-3-(1-naphthalenyl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid IUPAC Name: (4S)-4-[[(3S,4S)-4-[[(2S)-2-[[(2S)-2-acetamido-3-naphthalen-1-ylpropanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxy-6-methylheptanoyl]amino]-5-[[(2S)-1-amino-3-naphthalen-1-yl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid Traditional Name: (4S)-4-[[(3S,4S)-4-[[(2S)-2-[[(2S)-2-acetamido-3-(1-naphthyl)propanoyl]amino]-3-methyl-butanoyl]amino]-3-hydroxy-6-methyl-heptanoyl]amino]-5-[[(1S)-2-amino-2-keto-1-(1-naphthylmethyl)ethyl]amino]-5-keto-valeric acid Formula: C46H58N6O9 MolecularWeight: 838.98752

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)CC(C(CC(=O)NC(CCC(=O)O)C(=O)NC(CC1=CC=CC2=CC=CC=C21)C(=O)N)O)NC(=O)C(C(C)C)NC(=O)C(CC3=CC=CC4=CC=CC=C43)NC(=O)C

Isomeric SMILES

CC(C)C[C@@H]([C@H](CC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC1=CC=CC2=CC=CC=C21)C(=O)N)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC3=CC=CC4=CC=CC=C43)NC(=O)C

InChI

InChI=1S/C46H58N6O9/c1-26(2)22-36(50-46(61)42(27(3)4)52-45(60)38(48-28(5)53)24-32-17-11-15-30-13-7-9-19-34(30)32)39(54)25-40(55)49-35(20-21-41(56)57)44(59)51-37(43(47)58)23-31-16-10-14-29-12-6-8-18-33(29)31/h6-19,26-27,35-39,42,54H,20-25H2,1-5H3,(H2,47,58)(H,48,53)(H,49,55)(H,50,61)(H,51,59)(H,52,60)(H,56,57)/t35-,36-,37-,38-,39-,42-/m0/s1