(2S)-2-[[(2S)-2-[2-[[(2S)-4-azanyl-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-azanyl-3-phenyl-propanoyl]amino]-3-oxidanyl-propanoyl]amino]-3-phenyl-propanoyl]amino]-3-sulfanyl-propanoyl]amino]-5-oxidanyl-5-oxidanylidene-pentanoyl]amino]propanoyl]amino]-4-oxidanylidene-butanoyl]amino]ethanoylamino]-4-methyl-pentanoyl]amino]pentanedioic acid

Systemtic Name: (2S)-2-[[(2S)-2-[2-[[(2S)-4-azanyl-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-azanyl-3-phenyl-propanoyl]amino]-3-oxidanyl-propanoyl]amino]-3-phenyl-propanoyl]amino]-3-sulfanyl-propanoyl]amino]-5-oxidanyl-5-oxidanylidene-pentanoyl]amino]propanoyl]amino]-4-oxidanylidene-butanoyl]amino]ethanoylamino]-4-methyl-pentanoyl]amino]pentanedioic acid Openeye Name: (2S)-2-[[(2S)-2-[[2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-phenyl-propanoyl]amino]-3-hydroxy-propanoyl]amino]-3-phenyl-propanoyl]amino]-3-sulfanyl-propanoyl]amino]-5-hydroxy-5-oxo-pentanoyl]amino]propanoyl]amino]-4-oxo-butanoyl]amino]acetyl]amino]-4-methyl-pentanoyl]amino]pentanedioic acid CAS Name: (2S)-2-[[(2S)-2-[[2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-1-oxo-3-phenylpropyl]amino]-3-hydroxy-1-oxopropyl]amino]-1-oxo-3-phenylpropyl]amino]-3-mercapto-1-oxopropyl]amino]-5-hydroxy-1,5-dioxopentyl]amino]-1-oxopropyl]amino]-1,4-dioxobutyl]amino]-1-oxoethyl]amino]-4-methyl-1-oxopentyl]amino]pentanedioic acid IUPAC Name: (2S)-2-[[(2S)-2-[[2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-5-hydroxy-5-oxopentanoyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]pentanedioic acid Traditional Name: (2S)-2-[[(2S)-2-[[2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-phenyl-propanoyl]amino]-3-hydroxy-propanoyl]amino]-3-phenyl-propanoyl]amino]-3-mercapto-propanoyl]amino]-5-hydroxy-5-keto-pentanoyl]amino]propanoyl]amino]-4-keto-butanoyl]amino]acetyl]amino]-4-methyl-pentanoyl]amino]glutaric acid Formula: C49H69N11O17S MolecularWeight: 1116.20066

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)CC(C(=O)NC(CCC(=O)O)C(=O)O)NC(=O)CNC(=O)C(CC(=O)N)NC(=O)C(C)NC(=O)C(CCC(=O)O)NC(=O)C(CS)NC(=O)C(CC1=CC=CC=C1)NC(=O)C(CO)NC(=O)C(CC2=CC=CC=C2)N

Isomeric SMILES

C[C@@H](C(=O)N[C@@H](CC(=O)N)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CS)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CO)NC(=O)[C@H](CC2=CC=CC=C2)N

InChI

InChI=1S/C49H69N11O17S/c1-25(2)18-32(45(72)56-31(49(76)77)15-17-40(66)67)54-38(63)22-52-43(70)34(21-37(51)62)57-41(68)26(3)53-44(71)30(14-16-39(64)65)55-48(75)36(24-78)60-46(73)33(20-28-12-8-5-9-13-28)58-47(74)35(23-61)59-42(69)29(50)19-27-10-6-4-7-11-27/h4-13,25-26,29-36,61,78H,14-24,50H2,1-3H3,(H2,51,62)(H,52,70)(H,53,71)(H,54,63)(H,55,75)(H,56,72)(H,57,68)(H,58,74)(H,59,69)(H,60,73)(H,64,65)(H,66,67)(H,76,77)/t26-,29-,30-,31-,32-,33-,34-,35-,36-/m0/s1