4-amino-5-N-[(2R)-1-(benzylamino)-1-oxobutan-2-yl]-3-N-cyclohexyl-5-N-(2,3-dimethylphenyl)-1,2-thiazole-3,5-dicarboxamide

C30H37N5O3S — CID 1156822

IUPAC4-amino-5-N-[(2R)-1-(benzylamino)-1-oxobutan-2-yl]-3-N-cyclohexyl-5-N-(2,3-dimethylphenyl)-1,2-thiazole-3,5-dicarboxamide
SMILESCC[C@H](C(=O)NCc1ccccc1)N(C(=O)c1snc(C(=O)NC2CCCCC2)c1N)c1cccc(C)c1C
InChIInChI=1S/C30H37N5O3S/c1-4-23(28(36)32-18-21-13-7-5-8-14-21)35(24-17-11-12-19(2)20(24)3)30(38)27-25(31)26(34-39-27)29(37)33-22-15-9-6-10-16-22/h5,7-8,11-14,17,22-23H,4,6,9-10,15-16,18,31H2,1-3H3,(H,32,36)(H,33,37)/t23-/m1/s1
InChIKeyKBPVQTZIVULPMR-HSZRJFAPSA-N
MW547.73 g/mol
LogP5.15
Rot. Bonds9

About 4-amino-5-N-[(2R)-1-(benzylamino)-1-oxobutan-2-yl]-3-N-cyclohexyl-5-N-(2,3-dimethylphenyl)-1,2-thiazole-3,5-dicarboxamide

4-amino-5-N-[(2R)-1-(benzylamino)-1-oxobutan-2-yl]-3-N-cyclohexyl-5-N-(2,3-dimethylphenyl)-1,2-thiazole-3,5-dicarboxamide (PubChem CID 1156822) has the molecular formula C30H37N5O3S and a molecular weight of 547.73 g/mol. Its IUPAC name is 4-amino-5-N-[(2R)-1-(benzylamino)-1-oxobutan-2-yl]-3-N-cyclohexyl-5-N-(2,3-dimethylphenyl)-1,2-thiazole-3,5-dicarboxamide.

Molecular Properties

Compound Name4-amino-5-N-[(2R)-1-(benzylamino)-1-oxobutan-2-yl]-3-N-cyclohexyl-5-N-(2,3-dimethylphenyl)-1,2-thiazole-3,5-dicarboxamide
PubChem CID1156822
Molecular FormulaC30H37N5O3S
Molecular Weight547.73 g/mol
Exact Mass547.26
IUPAC Name4-amino-5-N-[(2R)-1-(benzylamino)-1-oxobutan-2-yl]-3-N-cyclohexyl-5-N-(2,3-dimethylphenyl)-1,2-thiazole-3,5-dicarboxamide
SMILESCC[C@H](C(=O)NCc1ccccc1)N(C(=O)c1snc(C(=O)NC2CCCCC2)c1N)c1cccc(C)c1C
InChIInChI=1S/C30H37N5O3S/c1-4-23(28(36)32-18-21-13-7-5-8-14-21)35(24-17-11-12-19(2)20(24)3)30(38)27-25(31)26(34-39-27)29(37)33-22-15-9-6-10-16-22/h5,7-8,11-14,17,22-23H,4,6,9-10,15-16,18,31H2,1-3H3,(H,32,36)(H,33,37)/t23-/m1/s1
InChIKeyKBPVQTZIVULPMR-HSZRJFAPSA-N
XLogP5.15
TPSA117.42 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.73
LogP ≤ 55.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 4-amino-5-N-[(2R)-1-(benzylamino)-1-oxobutan-2-yl]-3-N-cyclohexyl-5-N-(2,3-dimethylphenyl)-1,2-thiazole-3,5-dicarboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-amino-3-N-cyclohexyl-5-N-[(2S)-1-(cyclopentylamino)-1-oxopentan-2-yl]-5-N-(2,3-dimethylphenyl)-1,2-thiazole-3,5-dicarboxamide
CID 40620318
4-amino-3-N-cyclohexyl-5-N-[(2R)-1-(cyclopentylamino)-1-oxobutan-2-yl]-5-N-phenyl-1,2-thiazole-3,5-dicarboxamide
CID 1156229
4-amino-5-N-[(1S)-2-(benzylamino)-1-(5-methylfuran-2-yl)-2-oxoethyl]-3-N-cyclohexyl-5-N-(2,5-dimethylphenyl)-1,2-thiazole-3,5-dicarboxamide
CID 98092249
4-amino-3-N-cyclohexyl-5-N-[1-(4-hydroxyphenyl)-2-oxo-2-(2-phenylethylamino)ethyl]-5-N-(2-methylphenyl)-1,2-thiazole-3,5-dicarboxamide
CID 3192522
4-amino-5-N-[(1R)-2-(benzylamino)-1-(5-methylfuran-2-yl)-2-oxoethyl]-3-N-cyclohexyl-5-N-(3-fluorophenyl)-1,2-thiazole-3,5-dicarboxamide
CID 98092254
4-amino-5-N-(4-chlorophenyl)-3-N-cyclohexyl-5-N-[(2R)-1-(cyclopentylamino)-1-oxobutan-2-yl]-1,2-thiazole-3,5-dicarboxamide
CID 1156238
4-amino-5-N-[1-(cyclopentylamino)-4-methyl-1-oxopentan-2-yl]-5-N-(2-methylphenyl)-1,2-thiazole-3,5-dicarboxamide
CID 3180075
4-amino-3-N-cyclohexyl-5-N-[2-(cyclopentylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-5-N-naphthalen-1-yl-1,2-thiazole-3,5-dicarboxamide
CID 3859201
4-amino-5-N-[(1S)-2-(benzylamino)-1-(4-fluorophenyl)-2-oxoethyl]-5-N-(2,3-dimethylphenyl)-1,2-thiazole-3,5-dicarboxamide
CID 98089975
4-amino-5-N-benzyl-3-N-cyclohexyl-5-N-[(2R)-4-methyl-1-(3-methylbutylamino)-1-oxopentan-2-yl]-1,2-thiazole-3,5-dicarboxamide
CID 40586421
4-amino-5-N-[1-(tert-butylamino)-1-oxobutan-2-yl]-5-N-(2,3-dimethylphenyl)-1,2-thiazole-3,5-dicarboxamide
CID 3684416
4-amino-3-N-cyclohexyl-5-N-[(1R)-1-(4-hydroxyphenyl)-2-oxo-2-(2-phenylethylamino)ethyl]-5-N-(3-methylphenyl)-1,2-thiazole-3,5-dicarboxamide
CID 98099424

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-N-[(2R)-1-(benzylamino)-1-oxobutan-2-yl]-3-N-cyclohexyl-5-N-(2,3-dimethylphenyl)-1,2-thiazole-3,5-dicarboxamide?
The IUPAC name of 4-amino-5-N-[(2R)-1-(benzylamino)-1-oxobutan-2-yl]-3-N-cyclohexyl-5-N-(2,3-dimethylphenyl)-1,2-thiazole-3,5-dicarboxamide (CID 1156822) is 4-amino-5-N-[(2R)-1-(benzylamino)-1-oxobutan-2-yl]-3-N-cyclohexyl-5-N-(2,3-dimethylphenyl)-1,2-thiazole-3,5-dicarboxamide.
What is the SMILES notation for 4-amino-5-N-[(2R)-1-(benzylamino)-1-oxobutan-2-yl]-3-N-cyclohexyl-5-N-(2,3-dimethylphenyl)-1,2-thiazole-3,5-dicarboxamide?
The canonical SMILES for 4-amino-5-N-[(2R)-1-(benzylamino)-1-oxobutan-2-yl]-3-N-cyclohexyl-5-N-(2,3-dimethylphenyl)-1,2-thiazole-3,5-dicarboxamide is CC[C@H](C(=O)NCc1ccccc1)N(C(=O)c1snc(C(=O)NC2CCCCC2)c1N)c1cccc(C)c1C.
What is the InChIKey of 4-amino-5-N-[(2R)-1-(benzylamino)-1-oxobutan-2-yl]-3-N-cyclohexyl-5-N-(2,3-dimethylphenyl)-1,2-thiazole-3,5-dicarboxamide?
The InChIKey is KBPVQTZIVULPMR-HSZRJFAPSA-N. The full InChI is InChI=1S/C30H37N5O3S/c1-4-23(28(36)32-18-21-13-7-5-8-14-21)35(24-17-11-12-19(2)20(24)3)30(38)27-25(31)26(34-39-27)29(37)33-22-15-9-6-10-16-22/h5,7-8,11-14,17,22-23H,4,6,9-10,15-16,18,31H2,1-3H3,(H,32,36)(H,33,37)/t23-/m1/s1.
What are the key properties of 4-amino-5-N-[(2R)-1-(benzylamino)-1-oxobutan-2-yl]-3-N-cyclohexyl-5-N-(2,3-dimethylphenyl)-1,2-thiazole-3,5-dicarboxamide?
4-amino-5-N-[(2R)-1-(benzylamino)-1-oxobutan-2-yl]-3-N-cyclohexyl-5-N-(2,3-dimethylphenyl)-1,2-thiazole-3,5-dicarboxamide has a molecular weight of 547.73 g/mol, XLogP of 5.15, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-N-[(2R)-1-(benzylamino)-1-oxobutan-2-yl]-3-N-cyclohexyl-5-N-(2,3-dimethylphenyl)-1,2-thiazole-3,5-dicarboxamide is sourced from PubChem (CID 1156822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).