(2S)-2-[[(2S,3S)-2-[[(2S)-2-[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[2-[[(2S)-2-[[(2S)-2-(2-azanylethanoylamino)-4-methyl-pentanoyl]amino]-3-phenyl-propanoyl]amino]ethanoylamino]propanoyl]amino]-4-methylsulfanyl-butanoyl]amino]propanoyl]amino]ethanoylamino]-3-phenyl-propanoyl]amino]-3-methyl-pentanoyl]amino]pentanedioic acid

Systemtic Name: (2S)-2-[[(2S,3S)-2-[[(2S)-2-[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[2-[[(2S)-2-[[(2S)-2-(2-azanylethanoylamino)-4-methyl-pentanoyl]amino]-3-phenyl-propanoyl]amino]ethanoylamino]propanoyl]amino]-4-methylsulfanyl-butanoyl]amino]propanoyl]amino]ethanoylamino]-3-phenyl-propanoyl]amino]-3-methyl-pentanoyl]amino]pentanedioic acid Openeye Name: (2S)-2-[[(2S,3S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-4-methyl-pentanoyl]amino]-3-phenyl-propanoyl]amino]acetyl]amino]propanoyl]amino]-4-methylsulfanyl-butanoyl]amino]propanoyl]amino]acetyl]amino]-3-phenyl-propanoyl]amino]-3-methyl-pentanoyl]amino]pentanedioic acid CAS Name: (2S)-2-[[(2S,3S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[(2-amino-1-oxoethyl)amino]-4-methyl-1-oxopentyl]amino]-1-oxo-3-phenylpropyl]amino]-1-oxoethyl]amino]-1-oxopropyl]amino]-4-(methylthio)-1-oxobutyl]amino]-1-oxopropyl]amino]-1-oxoethyl]amino]-1-oxo-3-phenylpropyl]amino]-3-methyl-1-oxopentyl]amino]pentanedioic acid IUPAC Name: (2S)-2-[[(2S,3S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]propanoyl]amino]-4-methylsulfanylbutanoyl]amino]propanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]pentanedioic acid Traditional Name: (2S)-2-[[(2S,3S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-(glycylamino)-4-methyl-pentanoyl]amino]-3-phenyl-propanoyl]amino]acetyl]amino]propanoyl]amino]-4-(methylthio)butanoyl]amino]propanoyl]amino]acetyl]amino]-3-phenyl-propanoyl]amino]-3-methyl-pentanoyl]amino]glutaric acid Formula: C52H77N11O14S MolecularWeight: 1112.29808

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Descriptors Computed from Structure

Canonical SMILES:

CCC(C)C(C(=O)NC(CCC(=O)O)C(=O)O)NC(=O)C(CC1=CC=CC=C1)NC(=O)CNC(=O)C(C)NC(=O)C(CCSC)NC(=O)C(C)NC(=O)CNC(=O)C(CC2=CC=CC=C2)NC(=O)C(CC(C)C)NC(=O)CN

Isomeric SMILES

CC[C@H](C)[C@@H](C(=O)N[C@@H](CCC(=O)O)C(=O)O)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](CCSC)NC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@H](CC(C)C)NC(=O)CN

InChI

InChI=1S/C52H77N11O14S/c1-8-30(4)44(51(75)61-36(52(76)77)19-20-43(67)68)63-50(74)39(25-34-17-13-10-14-18-34)59-42(66)28-54-45(69)31(5)57-48(72)35(21-22-78-7)60-46(70)32(6)56-41(65)27-55-47(71)38(24-33-15-11-9-12-16-33)62-49(73)37(23-29(2)3)58-40(64)26-53/h9-18,29-32,35-39,44H,8,19-28,53H2,1-7H3,(H,54,69)(H,55,71)(H,56,65)(H,57,72)(H,58,64)(H,59,66)(H,60,70)(H,61,75)(H,62,73)(H,63,74)(H,67,68)(H,76,77)/t30-,31-,32-,35-,36-,37-,38-,39-,44-/m0/s1