(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S,3R)-2-[[(2S)-4-azanyl-2-[[(2S)-2-[[(2S)-6-azanyl-2-[[(2S)-2,6-bis(azanyl)hexanoyl]amino]hexanoyl]amino]-4-oxidanyl-4-oxidanylidene-butanoyl]amino]-4-oxidanylidene-butanoyl]amino]-3-oxidanyl-butanoyl]amino]-3-sulfanyl-propanoyl]amino]-3-oxidanyl-propanoyl]amino]-4-methylsulfanyl-butanoyl]amino]-3-phenyl-propanoyl]amino]-3-methyl-butanoic acid

Systemtic Name: (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S,3R)-2-[[(2S)-4-azanyl-2-[[(2S)-2-[[(2S)-6-azanyl-2-[[(2S)-2,6-bis(azanyl)hexanoyl]amino]hexanoyl]amino]-4-oxidanyl-4-oxidanylidene-butanoyl]amino]-4-oxidanylidene-butanoyl]amino]-3-oxidanyl-butanoyl]amino]-3-sulfanyl-propanoyl]amino]-3-oxidanyl-propanoyl]amino]-4-methylsulfanyl-butanoyl]amino]-3-phenyl-propanoyl]amino]-3-methyl-butanoic acid Openeye Name: (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S,3R)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]amino]-4-hydroxy-4-oxo-butanoyl]amino]-4-oxo-butanoyl]amino]-3-hydroxy-butanoyl]amino]-3-sulfanyl-propanoyl]amino]-3-hydroxy-propanoyl]amino]-4-methylsulfanyl-butanoyl]amino]-3-phenyl-propanoyl]amino]-3-methyl-butanoic acid CAS Name: (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S,3R)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2,6-diamino-1-oxohexyl]amino]-1-oxohexyl]amino]-4-hydroxy-1,4-dioxobutyl]amino]-1,4-dioxobutyl]amino]-3-hydroxy-1-oxobutyl]amino]-3-mercapto-1-oxopropyl]amino]-3-hydroxy-1-oxopropyl]amino]-4-(methylthio)-1-oxobutyl]amino]-1-oxo-3-phenylpropyl]amino]-3-methylbutanoic acid IUPAC Name: (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S,3R)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]amino]-4-hydroxy-4-oxobutanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxybutanoyl]amino]-3-sulfanylpropanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoic acid Traditional Name: (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S,3R)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]amino]-4-hydroxy-4-keto-butanoyl]amino]-4-keto-butanoyl]amino]-3-hydroxy-butanoyl]amino]-3-mercapto-propanoyl]amino]-3-hydroxy-propanoyl]amino]-4-(methylthio)butanoyl]amino]-3-phenyl-propanoyl]amino]-3-methyl-butyric acid Formula: C49H81N13O16S2 MolecularWeight: 1172.37494

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)C(C(=O)O)NC(=O)C(CC1=CC=CC=C1)NC(=O)C(CCSC)NC(=O)C(CO)NC(=O)C(CS)NC(=O)C(C(C)O)NC(=O)C(CC(=O)N)NC(=O)C(CC(=O)O)NC(=O)C(CCCCN)NC(=O)C(CCCCN)N

Isomeric SMILES

C[C@H]([C@@H](C(=O)N[C@@H](CS)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](C(C)C)C(=O)O)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)N)O

InChI

InChI=1S/C49H81N13O16S2/c1-25(2)38(49(77)78)61-44(72)31(20-27-12-6-5-7-13-27)56-42(70)30(16-19-80-4)55-46(74)34(23-63)59-47(75)35(24-79)60-48(76)39(26(3)64)62-45(73)32(21-36(53)65)57-43(71)33(22-37(66)67)58-41(69)29(15-9-11-18-51)54-40(68)28(52)14-8-10-17-50/h5-7,12-13,25-26,28-35,38-39,63-64,79H,8-11,14-24,50-52H2,1-4H3,(H2,53,65)(H,54,68)(H,55,74)(H,56,70)(H,57,71)(H,58,69)(H,59,75)(H,60,76)(H,61,72)(H,62,73)(H,66,67)(H,77,78)/t26-,28+,29+,30+,31+,32+,33+,34+,35+,38+,39+/m1/s1