(2S)-4-azanyl-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2R)-2-[[(2S)-6-azanyl-2-[[(2S,3R)-2-[[(2S)-6-azanyl-2-[2-[[(2S)-2-azanyl-3-(4-hydroxyphenyl)propanoyl]amino]ethanoylamino]hexanoyl]amino]-3-oxidanyl-butanoyl]amino]hexanoyl]amino]-3-sulfanyl-propanoyl]amino]-3-oxidanyl-butanoyl]amino]propanoyl]amino]-3-oxidanyl-propanoyl]amino]-4-oxidanylidene-butanoic acid

Systemtic Name: (2S)-4-azanyl-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2R)-2-[[(2S)-6-azanyl-2-[[(2S,3R)-2-[[(2S)-6-azanyl-2-[2-[[(2S)-2-azanyl-3-(4-hydroxyphenyl)propanoyl]amino]ethanoylamino]hexanoyl]amino]-3-oxidanyl-butanoyl]amino]hexanoyl]amino]-3-sulfanyl-propanoyl]amino]-3-oxidanyl-butanoyl]amino]propanoyl]amino]-3-oxidanyl-propanoyl]amino]-4-oxidanylidene-butanoic acid Openeye Name: (2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2R)-2-[[(2S)-6-amino-2-[[(2S,3R)-2-[[(2S)-6-amino-2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]hexanoyl]amino]-3-hydroxy-butanoyl]amino]hexanoyl]amino]-3-sulfanyl-propanoyl]amino]-3-hydroxy-butanoyl]amino]propanoyl]amino]-3-hydroxy-propanoyl]amino]-4-oxo-butanoic acid CAS Name: (2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2R)-2-[[(2S)-6-amino-2-[[(2S,3R)-2-[[(2S)-6-amino-2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)-1-oxopropyl]amino]-1-oxoethyl]amino]-1-oxohexyl]amino]-3-hydroxy-1-oxobutyl]amino]-1-oxohexyl]amino]-3-mercapto-1-oxopropyl]amino]-3-hydroxy-1-oxobutyl]amino]-1-oxopropyl]amino]-3-hydroxy-1-oxopropyl]amino]-4-oxobutanoic acid IUPAC Name: (2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2R)-2-[[(2S)-6-amino-2-[[(2S,3R)-2-[[(2S)-6-amino-2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]hexanoyl]amino]-3-sulfanylpropanoyl]amino]-3-hydroxybutanoyl]amino]propanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoic acid Traditional Name: (2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2R)-2-[[(2S)-6-amino-2-[[(2S,3R)-2-[[(2S)-6-amino-2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]hexanoyl]amino]-3-hydroxy-butanoyl]amino]hexanoyl]amino]-3-mercapto-propanoyl]amino]-3-hydroxy-butanoyl]amino]propanoyl]amino]-3-hydroxy-propanoyl]amino]-4-keto-butyric acid Formula: C44H73N13O16S MolecularWeight: 1072.19292

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C44H73N13O16S/c1-21(36(64)54-30(19-58)40(68)53-29(44(72)73)17-32(48)62)50-42(70)34(22(2)59)57-41(69)31(20-74)55-38(66)28(9-5-7-15-46)52-43(71)35(23(3)60)56-39(67)27(8-4-6-14-45)51-33(63)18-49-37(65)26(47)16-24-10-12-25(61)13-11-24/h10-13,21-23,26-31,34-35,58-61,74H,4-9,14-20,45-47H2,1-3H3,(H2,48,62)(H,49,65)(H,50,70)(H,51,63)(H,52,71)(H,53,68)(H,54,64)(H,55,66)(H,56,67)(H,57,69)(H,72,73)/t21-,22+,23+,26-,27-,28-,29-,30-,31-,34-,35-/m0/s1