Structural Complex
Chemical ID: H8E
IUPAC Name: benzyl-N-[(2S)-1-[[(3S)-7-amino-1-(benzylamino)-1,2-dioxoheptan-3-yl]amino]-5-(2-methyl-2-phenylhydrazinyl)-1,5-dioxopentan-2-yl]carbamate
Formal Charge: 0
Type: NON-POLYMER
Substructure
Substruture Type: MurckoScaffold
SMILES: O=C(CC[C@H](NC(=O)OCc1ccccc1)C(=O)NCC(=O)C(=O)NCc1ccccc1)NNc1ccccc1
InChI: InChI=1S/C29H31N5O6/c35-25(28(38)30-18-21-10-4-1-5-11-21)19-31-27(37)24(32-29(39)40-20-22-12-6-2-7-13-22)16-17-26(36)34-33-23-14-8-3-9-15-23/h1-15,24,33H,16-20H2,(H,30,38)(H,31,37)(H,32,39)(H,34,36)/t24-/m0/s1
InChI Key: WSTMPLTTZQAMBG-DEOSSOPVSA-N
Physiochemical Descriptor:
Formula: C34 H42 N6 O6
Molecular weight: 630.734
Hydrogen Bond Acceptor: 8
Hydrogen Bond Donor: 5
Rotatable Bonds: 20
Heavy Atoms: 46
Systematic name
Program Version Descriptor
OpenEye OEToolkits 2.0.7 (phenylmethyl) ~{N}-[(2~{S})-1-[[(3~{S})-7-azanyl-1,2-bis(oxidanylidene)-1-[(phenylmethyl)amino]heptan-3-yl]amino]-5-(2-methyl-2-phenyl-hydrazinyl)-1,5-bis(oxidanylidene)pentan-2-yl]carbamate
Chemical Descriptors
Type Program Version Descriptor
InChI InChI 1.03 InChI=1S/C34H42N6O6/c1-40(27-17-9-4-10-18-27)39-30(41)21-20-29(38-34(45)46-24-26-15-7-3-8-16-26)32(43)37-28(19-11-12-22-35)31(42)33(44)36-23-25-13-5-2-6-14-25/h2-10,13-18,28-29H,11-12,19-24,35H2,1H3,(H,36,44)(H,37,43)(H,38,45)(H,39,41)/t28-,29-/m0/s1
InChIKey InChI 1.03 XDVSKHGOOXWVDB-VMPREFPWSA-N
SMILES_CANONICAL CACTVS 3.385 CN(NC(=O)CC[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)C(=O)NCc2ccccc2)c3ccccc3
SMILES CACTVS 3.385 CN(NC(=O)CC[CH](NC(=O)OCc1ccccc1)C(=O)N[CH](CCCCN)C(=O)C(=O)NCc2ccccc2)c3ccccc3
SMILES_CANONICAL OpenEye OEToolkits 2.0.7 CN(c1ccccc1)NC(=O)CC[C@@H](C(=O)N[C@@H](CCCCN)C(=O)C(=O)NCc2ccccc2)NC(=O)OCc3ccccc3
SMILES OpenEye OEToolkits 2.0.7 CN(c1ccccc1)NC(=O)CCC(C(=O)NC(CCCCN)C(=O)C(=O)NCc2ccccc2)NC(=O)OCc3ccccc3
Chemical Database Mapping
Database Reference ID
PubChem 11273632
SureChEMBL SCHEMBL19630946
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