A1IUM

(3~{S},3~{a}~{S},6~{a}~{R})-2-[(4-methoxy-1~{H}-indol-2-yl)carbonyl]-~{N}-[(2~{S},3~{R})-3-oxidanyl-4-oxidanylidene-1-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]-4-[(phenylmethyl)amino]butan-2-yl]-3,3~{a},4,5,6,6~{a}-hexahydro-1~{H}-cyclopenta[c]pyrrole-3-carboxamide

Created:2024-11-20
Last modified:  2025-07-16

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Chemical Details

Formal Charge0
Atom Count83
Chiral Atom Count6
Bond Count88
Aromatic Bond Count16
2D diagram of A1IUM
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Chemical Component Summary

Name(3~{S},3~{a}~{S},6~{a}~{R})-2-[(4-methoxy-1~{H}-indol-2-yl)carbonyl]-~{N}-[(2~{S},3~{R})-3-oxidanyl-4-oxidanylidene-1-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]-4-[(phenylmethyl)amino]butan-2-yl]-3,3~{a},4,5,6,6~{a}-hexahydro-1~{H}-cyclopenta[c]pyrrole-3-carboxamide
Systematic Name (OpenEye OEToolkits)(3~{S},3~{a}~{S},6~{a}~{R})-2-[(4-methoxy-1~{H}-indol-2-yl)carbonyl]-~{N}-[(2~{S},3~{R})-3-oxidanyl-4-oxidanylidene-1-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]-4-[(phenylmethyl)amino]butan-2-yl]-3,3~{a},4,5,6,6~{a}-hexahydro-1~{H}-cyclopenta[c]pyrrole-3-carboxamide
FormulaC33 H39 N5 O6
Molecular Weight601.693
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESCACTVS3.385COc1cccc2[nH]c(cc12)C(=O)N3C[CH]4CCC[CH]4[CH]3C(=O)N[CH](C[CH]5CCNC5=O)[CH](O)C(=O)NCc6ccccc6
SMILESOpenEye OEToolkits2.0.7COc1cccc2c1cc([nH]2)C(=O)N3CC4CCCC4C3C(=O)NC(CC5CCNC5=O)C(C(=O)NCc6ccccc6)O
Canonical SMILESCACTVS3.385 COc1cccc2[nH]c(cc12)C(=O)N3C[C@@H]4CCC[C@@H]4[C@H]3C(=O)N[C@@H](C[C@@H]5CCNC5=O)[C@@H](O)C(=O)NCc6ccccc6
Canonical SMILESOpenEye OEToolkits2.0.7 COc1cccc2c1cc([nH]2)C(=O)N3C[C@@H]4CCC[C@@H]4[C@H]3C(=O)N[C@@H](C[C@@H]5CCNC5=O)[C@H](C(=O)NCc6ccccc6)O
InChIInChI1.06 InChI=1S/C33H39N5O6/c1-44-27-12-6-11-24-23(27)16-26(36-24)33(43)38-18-21-9-5-10-22(21)28(38)31(41)37-25(15-20-13-14-34-30(20)40)29(39)32(42)35-17-19-7-3-2-4-8-19/h2-4,6-8,11-12,16,20-22,25,28-29,36,39H,5,9-10,13-15,17-18H2,1H3,(H,34,40)(H,35,42)(H,37,41)/t20-,21-,22-,25-,28-,29+/m0/s1
InChIKeyInChI1.06 SRQDXOQIFPGVGN-FQVIVOBNSA-N