(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-6-azanyl-2-[[(2R)-2-[[(2S)-2-azanyl-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-3-oxidanyl-butanoyl]-methyl-amino]-3-phenyl-propanoyl]amino]-4-[2-[[(2S)-1-[[(2S)-6-azanyl-1-[[(2R)-1-azanyl-1-oxidanylidene-3-sulfanyl-propan-2-yl]amino]-1-oxidanylidene-hexan-2-yl]amino]-3-oxidanyl-1-oxidanylidene-propan-2-yl]amino]-2-oxidanylidene-ethyl]sulfanyl-butanoic acid

Systemtic Name: (2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-6-azanyl-2-[[(2R)-2-[[(2S)-2-azanyl-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-3-oxidanyl-butanoyl]-methyl-amino]-3-phenyl-propanoyl]amino]-4-[2-[[(2S)-1-[[(2S)-6-azanyl-1-[[(2R)-1-azanyl-1-oxidanylidene-3-sulfanyl-propan-2-yl]amino]-1-oxidanylidene-hexan-2-yl]amino]-3-oxidanyl-1-oxidanylidene-propan-2-yl]amino]-2-oxidanylidene-ethyl]sulfanyl-butanoic acid Openeye Name: (2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-6-amino-2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-3-hydroxy-butanoyl]-methyl-amino]-3-phenyl-propanoyl]amino]-4-[2-[[(1S)-2-[[(1S)-5-amino-1-[[(1R)-2-amino-2-oxo-1-(sulfanylmethyl)ethyl]carbamoyl]pentyl]amino]-1-(hydroxymethyl)-2-oxo-ethyl]amino]-2-oxo-ethyl]sulfanyl-butanoic acid CAS Name: (2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-6-amino-2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)-1-oxopropyl]amino]-3-(1H-indol-3-yl)-1-oxopropyl]amino]-1-oxohexyl]amino]-3-hydroxy-1-oxobutyl]-methylamino]-1-oxo-3-phenylpropyl]amino]-4-[[2-[[(2S)-1-[[(2S)-6-amino-1-[[(2R)-1-amino-3-mercapto-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]thio]butanoic acid IUPAC Name: (2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-6-amino-2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-3-hydroxybutanoyl]-methylamino]-3-phenylpropanoyl]amino]-4-[2-[[(2S)-1-[[(2S)-6-amino-1-[[(2R)-1-amino-1-oxo-3-sulfanylpropan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]sulfanylbutanoic acid Traditional Name: (2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-6-amino-2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-3-hydroxy-butanoyl]-methyl-amino]-3-phenyl-propanoyl]amino]-4-[[2-[[(1S)-2-[[(1S)-5-amino-1-[[(1R)-2-amino-2-keto-1-(mercaptomethyl)ethyl]carbamoyl]pentyl]amino]-2-keto-1-methylol-ethyl]amino]-2-keto-ethyl]thio]butyric acid Formula: C58H83N13O14S2 MolecularWeight: 1250.48832

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Descriptors Computed from Structure

Canonical SMILES:

CC(C(C(=O)N(C)C(CC1=CC=CC=C1)C(=O)NC(CCSCC(=O)NC(CO)C(=O)NC(CCCCN)C(=O)NC(CS)C(=O)N)C(=O)O)NC(=O)C(CCCCN)NC(=O)C(CC2=CNC3=CC=CC=C32)NC(=O)C(CC4=CC=C(C=C4)O)N)O

Isomeric SMILES

C[C@H]([C@@H](C(=O)N(C)[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CCSCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CS)C(=O)N)C(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](CC2=CNC3=CC=CC=C32)NC(=O)[C@H](CC4=CC=C(C=C4)O)N)O

InChI

InChI=1S/C58H83N13O14S2/c1-33(73)49(70-53(79)42(17-9-11-24-60)65-54(80)44(28-36-29-63-40-15-7-6-14-38(36)40)68-51(77)39(61)26-35-18-20-37(74)21-19-35)57(83)71(2)47(27-34-12-4-3-5-13-34)56(82)67-43(58(84)85)22-25-87-32-48(75)64-45(30-72)55(81)66-41(16-8-10-23-59)52(78)69-46(31-86)50(62)76/h3-7,12-15,18-21,29,33,39,41-47,49,63,72-74,86H,8-11,16-17,22-28,30-32,59-61H2,1-2H3,(H2,62,76)(H,64,75)(H,65,80)(H,66,81)(H,67,82)(H,68,77)(H,69,78)(H,70,79)(H,84,85)/t33-,39+,41+,42+,43+,44-,45+,46+,47+,49+/m1/s1