Structural Complex
Chemical ID: 6N5
IUPAC Name: ~{N}-[(2~{S})-1-[[(2~{S})-3-(4-methoxyphenyl)-1-[[(2~{S},3~{S},4~{R})-4-methyl-3,5-bis(oxidanyl)-1-phenyl-pentan-2-yl]amino]-1-oxidanylidene-propan-2-yl]amino]-1-oxidanylidene-propan-2-yl]-1-methyl-5~{H}-indene-2-carboxamide
Formal Charge: 0
Type: NON-POLYMER
Substructure
Substruture Type: MurckoScaffold
SMILES: O=C(CNC(=O)C1=CC2=CCC=CC2=C1)N[C@@H](Cc1ccccc1)C(=O)NCCc1ccccc1
InChI: InChI=1S/C29H29N3O3/c33-27(20-31-28(34)25-18-23-13-7-8-14-24(23)19-25)32-26(17-22-11-5-2-6-12-22)29(35)30-16-15-21-9-3-1-4-10-21/h1-7,9-14,18-19,26H,8,15-17,20H2,(H,30,35)(H,31,34)(H,32,33)/t26-/m0/s1
InChI Key: WNAKWHKCXQBLGD-SANMLTNESA-N
Physiochemical Descriptor:
Formula: C36 H43 N3 O6
Molecular weight: 613.743
Hydrogen Bond Acceptor: 6
Hydrogen Bond Donor: 5
Rotatable Bonds: 20
Heavy Atoms: 45
Systematic name
Program Version Descriptor
OpenEye OEToolkits 2.0.5 ~{N}-[(2~{S})-1-[[(2~{S})-3-(4-methoxyphenyl)-1-[[(2~{S},3~{S},4~{R})-4-methyl-3,5-bis(oxidanyl)-1-phenyl-pentan-2-yl]amino]-1-oxidanylidene-propan-2-yl]amino]-1-oxidanylidene-propan-2-yl]-1-methyl-5~{H}-indene-2-carboxamide
Chemical Descriptors
Type Program Version Descriptor
InChI InChI 1.03 InChI=1S/C36H43N3O6/c1-22(21-40)33(41)31(18-25-10-6-5-7-11-25)38-36(44)32(19-26-14-16-28(45-4)17-15-26)39-34(42)24(3)37-35(43)30-20-27-12-8-9-13-29(27)23(30)2/h5-7,9-17,20,22,24,31-33,40-41H,8,18-19,21H2,1-4H3,(H,37,43)(H,38,44)(H,39,42)/t22-,24+,31+,32+,33+/m1/s1
InChIKey InChI 1.03 RLIQDSPMEVUJOV-CFPFVMHBSA-N
SMILES_CANONICAL CACTVS 3.385 COc1ccc(C[C@H](NC(=O)[C@H](C)NC(=O)C2=CC3=CCC=CC3=C2C)C(=O)N[C@@H](Cc4ccccc4)[C@@H](O)[C@H](C)CO)cc1
SMILES CACTVS 3.385 COc1ccc(C[CH](NC(=O)[CH](C)NC(=O)C2=CC3=CCC=CC3=C2C)C(=O)N[CH](Cc4ccccc4)[CH](O)[CH](C)CO)cc1
SMILES_CANONICAL OpenEye OEToolkits 2.0.5 CC1=C2C=CCC=C2C=C1C(=O)N[C@@H](C)C(=O)N[C@@H](Cc3ccc(cc3)OC)C(=O)N[C@@H](Cc4ccccc4)[C@H]([C@H](C)CO)O
SMILES OpenEye OEToolkits 2.0.5 CC1=C2C=CCC=C2C=C1C(=O)NC(C)C(=O)NC(Cc3ccc(cc3)OC)C(=O)NC(Cc4ccccc4)C(C(C)CO)O
Chemical Database Mapping
Database Reference ID
PubChem 137348493
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