ISDA: 4K9T

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: 1RD

IUPAC Name: N~2~-(methyl{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}carbamoyl)-N-(4-{[(1,3-thiazol-5-ylmethoxy)carbonyl]amino}butyl)-L-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: C23 H36 N6 O4 S2

Molecular weight: 524.700

Hydrogen Bond Acceptor: 8

Hydrogen Bond Donor: 3

Rotatable Bonds: 18

Heavy Atoms: 35

Systematic name

Program	Version	Descriptor
ACDLabs	12.01	N~2~-(methyl{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}carbamoyl)-N-(4-{[(1,3-thiazol-5-ylmethoxy)carbonyl]amino}butyl)-L-valinamide
OpenEye OEToolkits	1.7.6	1,3-thiazol-5-ylmethyl N-[4-[[(2S)-3-methyl-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoyl]amino]butyl]carbamate

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(OCc1scnc1)NCCCCNC(=O)C(NC(=O)N(Cc2nc(sc2)C(C)C)C)C(C)C
InChI	InChI	1.03	InChI=1S/C23H36N6O4S2/c1-15(2)19(28-22(31)29(5)11-17-13-34-21(27-17)16(3)4)20(30)25-8-6-7-9-26-23(32)33-12-18-10-24-14-35-18/h10,13-16,19H,6-9,11-12H2,1-5H3,(H,25,30)(H,26,32)(H,28,31)/t19-/m0/s1
InChIKey	InChI	1.03	OWSUPSVMUSHQHC-IBGZPJMESA-N
SMILES_CANONICAL	CACTVS	3.370	CC(C)[C@H](NC(=O)N(C)Cc1csc(n1)C(C)C)C(=O)NCCCCNC(=O)OCc2scnc2
SMILES	CACTVS	3.370	CC(C)[CH](NC(=O)N(C)Cc1csc(n1)C(C)C)C(=O)NCCCCNC(=O)OCc2scnc2
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	CC(C)c1nc(cs1)CN(C)C(=O)N[C@@H](C(C)C)C(=O)NCCCCNC(=O)OCc2cncs2
SMILES	OpenEye OEToolkits	1.7.6	CC(C)c1nc(cs1)CN(C)C(=O)NC(C(C)C)C(=O)NCCCCNC(=O)OCc2cncs2

Chemical Database Mapping

Database	Reference ID
ChEMBL	CHEMBL3114723
PubChem	71571541

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