Structural Complex
Chemical ID: A1L6N
IUPAC Name: ~{N}-[(2~{S})-1-oxidanylidene-1-[[(2~{S})-1-oxidanylidene-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]amino]-3-phenyl-propan-2-yl]-1~{H}-indole-2-carboxamide
Formal Charge: 0
Type: peptide-like
Substructure
Substruture Type: MurckoScaffold
SMILES: O=C(N[C@@H](Cc1ccccc1)C(=O)NCC[C@@H]1CCNC1=O)c1cc2ccccc2[nH]1
InChI: InChI=1S/C24H26N4O3/c29-22-17(10-12-25-22)11-13-26-23(30)20(14-16-6-2-1-3-7-16)28-24(31)21-15-18-8-4-5-9-19(18)27-21/h1-9,15,17,20,27H,10-14H2,(H,25,29)(H,26,30)(H,28,31)/t17-,20-/m0/s1
InChI Key: HIQZFNYGXFDIRI-PXNSSMCTSA-N
Physiochemical Descriptor:
Formula: C25 H26 N4 O4
Molecular weight: 446.498
Hydrogen Bond Acceptor: 4
Hydrogen Bond Donor: 4
Rotatable Bonds: 9
Heavy Atoms: 33
Systematic name
Program Version Descriptor
OpenEye OEToolkits 2.0.7 ~{N}-[(2~{S})-1-oxidanylidene-1-[[(2~{S})-1-oxidanylidene-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]amino]-3-phenyl-propan-2-yl]-1~{H}-indole-2-carboxamide
Chemical Descriptors
Type Program Version Descriptor
InChI InChI 1.06 InChI=1S/C25H26N4O4/c30-15-19(13-18-10-11-26-23(18)31)27-24(32)21(12-16-6-2-1-3-7-16)29-25(33)22-14-17-8-4-5-9-20(17)28-22/h1-9,14-15,18-19,21,28H,10-13H2,(H,26,31)(H,27,32)(H,29,33)/t18-,19-,21-/m0/s1
InChIKey InChI 1.06 BRFDPJYHCJVJEP-ZJOUEHCJSA-N
SMILES_CANONICAL CACTVS 3.385 O=C[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)c3[nH]c4ccccc4c3
SMILES CACTVS 3.385 O=C[CH](C[CH]1CCNC1=O)NC(=O)[CH](Cc2ccccc2)NC(=O)c3[nH]c4ccccc4c3
SMILES_CANONICAL OpenEye OEToolkits 2.0.7 c1ccc(cc1)C[C@@H](C(=O)N[C@@H](C[C@@H]2CCNC2=O)C=O)NC(=O)c3cc4ccccc4[nH]3
SMILES OpenEye OEToolkits 2.0.7 c1ccc(cc1)CC(C(=O)NC(CC2CCNC2=O)C=O)NC(=O)c3cc4ccccc4[nH]3
Chemical Database Mapping
Database Reference ID
ChEMBL CHEMBL5076204
PubChem 145343840
SureChEMBL 23722372
Feedback Form
Name
Email
Institute
Feedback