Structural Complex
Chemical ID: A1EYZ
IUPAC Name: N-[(2S)-1-[(2S,3aS,7aS)-2-[[(2S)-1-oxidanyl-3-[(3S)-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]carbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-3-(4-methoxyphenyl)-1-oxidanylidene-propan-2-yl]quinoline-2-carboxamide
Formal Charge: 0
Type: non-polymer
Substructure
Substruture Type: MurckoScaffold
SMILES: O=C(N[C@@H](Cc1ccccc1)C(=O)N1[C@H](C(=O)NCC[C@@H]2CCNC2=O)C[C@@H]2CCCC[C@@H]21)c1ccc2ccccc2n1
InChI: InChI=1S/C34H39N5O4/c40-31-24(16-18-35-31)17-19-36-33(42)30-21-25-11-5-7-13-29(25)39(30)34(43)28(20-22-8-2-1-3-9-22)38-32(41)27-15-14-23-10-4-6-12-26(23)37-27/h1-4,6,8-10,12,14-15,24-25,28-30H,5,7,11,13,16-21H2,(H,35,40)(H,36,42)(H,38,41)/t24-,25-,28-,29-,30-/m0/s1
InChI Key: ZTMIBFGIBVHAQS-NDOOMZCZSA-N
Physiochemical Descriptor:
Formula: C36 H43 N5 O6
Molecular weight: 641.757
Hydrogen Bond Acceptor: 7
Hydrogen Bond Donor: 4
Rotatable Bonds: 13
Heavy Atoms: 47
Systematic name
Program Version Descriptor
OpenEye OEToolkits 2.0.7 ~{N}-[(2~{S})-1-[(2~{S},3~{a}~{S},7~{a}~{S})-2-[[(2~{S})-1-oxidanyl-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]carbamoyl]-2,3,3~{a},4,5,6,7,7~{a}-octahydroindol-1-yl]-3-(4-methoxyphenyl)-1-oxidanylidene-propan-2-yl]quinoline-2-carboxamide
Chemical Descriptors
Type Program Version Descriptor
InChI InChI 1.06 InChI=1S/C36H43N5O6/c1-47-27-13-10-22(11-14-27)18-30(40-34(44)29-15-12-23-6-2-4-8-28(23)39-29)36(46)41-31-9-5-3-7-24(31)20-32(41)35(45)38-26(21-42)19-25-16-17-37-33(25)43/h2,4,6,8,10-15,24-26,30-32,42H,3,5,7,9,16-21H2,1H3,(H,37,43)(H,38,45)(H,40,44)/t24-,25-,26-,30-,31-,32-/m0/s1
InChIKey InChI 1.06 PULFHDUFKOFAQJ-IJANGDCTSA-N
SMILES_CANONICAL CACTVS 3.385 COc1ccc(C[C@H](NC(=O)c2ccc3ccccc3n2)C(=O)N4[C@H]5CCCC[C@H]5C[C@H]4C(=O)N[C@H](CO)C[C@@H]6CCNC6=O)cc1
SMILES CACTVS 3.385 COc1ccc(C[CH](NC(=O)c2ccc3ccccc3n2)C(=O)N4[CH]5CCCC[CH]5C[CH]4C(=O)N[CH](CO)C[CH]6CCNC6=O)cc1
SMILES_CANONICAL OpenEye OEToolkits 2.0.7 COc1ccc(cc1)C[C@@H](C(=O)N2[C@H]3CCCC[C@H]3C[C@H]2C(=O)N[C@@H](C[C@@H]4CCNC4=O)CO)NC(=O)c5ccc6ccccc6n5
SMILES OpenEye OEToolkits 2.0.7 COc1ccc(cc1)CC(C(=O)N2C3CCCCC3CC2C(=O)NC(CC4CCNC4=O)CO)NC(=O)c5ccc6ccccc6n5
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