Structural Complex
Chemical ID: 5AW
IUPAC Name: N~2~-(methyl{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}carbamoyl)-N-[(2S,5S)-5-{[(1,3-thiazol-5-ylmethoxy)carbonyl]amino}hexan-2-yl]-D-valinamide
Formal Charge: 0
Type: NON-POLYMER
Substructure
Substruture Type: MurckoScaffold
SMILES: O=C(CNC(=O)NCc1cscn1)NCCCCNC(=O)OCc1cncs1
InChI: InChI=1S/C16H22N6O4S2/c23-14(7-21-15(24)20-5-12-9-27-11-22-12)18-3-1-2-4-19-16(25)26-8-13-6-17-10-28-13/h6,9-11H,1-5,7-8H2,(H,18,23)(H,19,25)(H2,20,21,24)
InChI Key: ASEHAISEUAFWDE-UHFFFAOYSA-N
Physiochemical Descriptor:
Formula: C25 H40 N6 O4 S2
Molecular weight: 552.753
Hydrogen Bond Acceptor: 8
Hydrogen Bond Donor: 3
Rotatable Bonds: 20
Heavy Atoms: 37
Systematic name
Program Version Descriptor
ACDLabs 12.01 N~2~-(methyl{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}carbamoyl)-N-[(2S,5S)-5-{[(1,3-thiazol-5-ylmethoxy)carbonyl]amino}hexan-2-yl]-D-valinamide
OpenEye OEToolkits 1.7.6 1,3-thiazol-5-ylmethyl N-[(2S,5S)-5-[[(2R)-3-methyl-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoyl]amino]hexan-2-yl]carbamate
Chemical Descriptors
Type Program Version Descriptor
SMILES ACDLabs 12.01 O=C(OCc1scnc1)NC(C)CCC(NC(=O)C(NC(=O)N(Cc2nc(sc2)C(C)C)C)C(C)C)C
InChI InChI 1.03 InChI=1S/C25H40N6O4S2/c1-15(2)21(30-24(33)31(7)11-19-13-36-23(29-19)16(3)4)22(32)27-17(5)8-9-18(6)28-25(34)35-12-20-10-26-14-37-20/h10,13-18,21H,8-9,11-12H2,1-7H3,(H,27,32)(H,28,34)(H,30,33)/t17-,18-,21+/m0/s1
InChIKey InChI 1.03 TYLOVNGZCFIJOG-BBTUJRGHSA-N
SMILES_CANONICAL CACTVS 3.370 C[C@@H](CC[C@H](C)NC(=O)[C@H](NC(=O)N(C)Cc1csc(n1)C(C)C)C(C)C)NC(=O)OCc2scnc2
SMILES CACTVS 3.370 C[CH](CC[CH](C)NC(=O)[CH](NC(=O)N(C)Cc1csc(n1)C(C)C)C(C)C)NC(=O)OCc2scnc2
SMILES_CANONICAL OpenEye OEToolkits 1.7.6 C[C@@H](CC[C@H](C)NC(=O)OCc1cncs1)NC(=O)[C@@H](C(C)C)NC(=O)N(C)Cc2csc(n2)C(C)C
SMILES OpenEye OEToolkits 1.7.6 CC(C)c1nc(cs1)CN(C)C(=O)NC(C(C)C)C(=O)NC(C)CCC(C)NC(=O)OCc2cncs2
Chemical Database Mapping
Database Reference ID
PubChem 71571542
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