Structural Complex
Chemical ID: A1ARA
IUPAC Name: tert-butyl (3R)-3-({5-[(Z)-(5-{[(1R)-1-(4-fluorophenyl)ethyl]carbamoyl}-2-oxo-1,2-dihydro-3H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrol-3-yl}carbamoyl)piperazine-1-carboxylate
Formal Charge: 0
Type: non-polymer
Substructure
Substruture Type: MurckoScaffold
SMILES: O=C1Nc2ccc(C(=O)NCc3ccccc3)cc2/C1=C/c1cc(NC(=O)[C@H]2CNCCN2)c[nH]1
InChI: InChI=1S/C26H26N6O3/c33-24(30-13-16-4-2-1-3-5-16)17-6-7-22-20(10-17)21(25(34)32-22)12-18-11-19(14-29-18)31-26(35)23-15-27-8-9-28-23/h1-7,10-12,14,23,27-29H,8-9,13,15H2,(H,30,33)(H,31,35)(H,32,34)/b21-12-/t23-/m1/s1
InChI Key: CNYNZRPFQUYVEO-VVOOWDFBSA-N
Physiochemical Descriptor:
Formula: C34 H39 F N6 O5
Molecular weight: 630.709
Hydrogen Bond Acceptor: 6
Hydrogen Bond Donor: 5
Rotatable Bonds: 9
Heavy Atoms: 46
Systematic name
Program Version Descriptor
ACDLabs 12.01 tert-butyl (3R)-3-({5-[(Z)-(5-{[(1R)-1-(4-fluorophenyl)ethyl]carbamoyl}-2-oxo-1,2-dihydro-3H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrol-3-yl}carbamoyl)piperazine-1-carboxylate
OpenEye OEToolkits 2.0.7 ~{tert}-butyl (3~{R})-3-[[5-[(~{Z})-[5-[[(1~{R})-1-(4-fluorophenyl)ethyl]carbamoyl]-2-oxidanylidene-1~{H}-indol-3-ylidene]methyl]-2,4-dimethyl-1~{H}-pyrrol-3-yl]carbamoyl]piperazine-1-carboxylate
Chemical Descriptors
Type Program Version Descriptor
SMILES ACDLabs 12.01 Fc1ccc(cc1)C(C)NC(=O)c1ccc2NC(=O)C(=C/c3[NH]c(C)c(NC(=O)C4CN(CCN4)C(=O)OC(C)(C)C)c3C)\c2c1
InChI InChI 1.06 InChI=1S/C34H39FN6O5/c1-18-27(37-20(3)29(18)40-32(44)28-17-41(14-13-36-28)33(45)46-34(4,5)6)16-25-24-15-22(9-12-26(24)39-31(25)43)30(42)38-19(2)21-7-10-23(35)11-8-21/h7-12,15-16,19,28,36-37H,13-14,17H2,1-6H3,(H,38,42)(H,39,43)(H,40,44)/t19-,28-/m1/s1
InChIKey InChI 1.06 BISREQDPCIZZMG-WHLCRQNOSA-N
SMILES_CANONICAL CACTVS 3.385 C[C@@H](NC(=O)c1ccc2NC(=O)C(=C\c3[nH]c(C)c(NC(=O)[C@H]4CN(CCN4)C(=O)OC(C)(C)C)c3C)/c2c1)c5ccc(F)cc5
SMILES CACTVS 3.385 C[CH](NC(=O)c1ccc2NC(=O)C(=Cc3[nH]c(C)c(NC(=O)[CH]4CN(CCN4)C(=O)OC(C)(C)C)c3C)c2c1)c5ccc(F)cc5
SMILES_CANONICAL OpenEye OEToolkits 2.0.7 Cc1c([nH]c(c1NC(=O)[C@H]2CN(CCN2)C(=O)OC(C)(C)C)C)/C=C\3/c4cc(ccc4NC3=O)C(=O)N[C@H](C)c5ccc(cc5)F
SMILES OpenEye OEToolkits 2.0.7 Cc1c([nH]c(c1NC(=O)C2CN(CCN2)C(=O)OC(C)(C)C)C)C=C3c4cc(ccc4NC3=O)C(=O)NC(C)c5ccc(cc5)F
Chemical Database Mapping
Database Reference ID
PubChem 177692567
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