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

C29H43N5O3S — CID 40586421

IUPAC4-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
SMILESCC(C)CCNC(=O)[C@@H](CC(C)C)N(Cc1ccccc1)C(=O)c1snc(C(=O)NC2CCCCC2)c1N
InChIInChI=1S/C29H43N5O3S/c1-19(2)15-16-31-27(35)23(17-20(3)4)34(18-21-11-7-5-8-12-21)29(37)26-24(30)25(33-38-26)28(36)32-22-13-9-6-10-14-22/h5,7-8,11-12,19-20,22-23H,6,9-10,13-18,30H2,1-4H3,(H,31,35)(H,32,36)/t23-/m1/s1
InChIKeyVRRXRCBYKUITAF-HSZRJFAPSA-N
MW541.76 g/mol
LogP5.01
Rot. Bonds12

About 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

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 (PubChem CID 40586421) has the molecular formula C29H43N5O3S and a molecular weight of 541.76 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-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
PubChem CID40586421
Molecular FormulaC29H43N5O3S
Molecular Weight541.76 g/mol
Exact Mass541.31
IUPAC Name4-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
SMILESCC(C)CCNC(=O)[C@@H](CC(C)C)N(Cc1ccccc1)C(=O)c1snc(C(=O)NC2CCCCC2)c1N
InChIInChI=1S/C29H43N5O3S/c1-19(2)15-16-31-27(35)23(17-20(3)4)34(18-21-11-7-5-8-12-21)29(37)26-24(30)25(33-38-26)28(36)32-22-13-9-6-10-14-22/h5,7-8,11-12,19-20,22-23H,6,9-10,13-18,30H2,1-4H3,(H,31,35)(H,32,36)/t23-/m1/s1
InChIKeyVRRXRCBYKUITAF-HSZRJFAPSA-N
XLogP5.01
TPSA117.42 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.76
LogP ≤ 55.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

4-amino-3-N-cyclohexyl-5-N-[(2S)-4-methyl-1-(3-methylbutylamino)-1-oxopentan-2-yl]-5-N-[[(2R)-oxolan-2-yl]methyl]-1,2-thiazole-3,5-dicarboxamide
CID 40586590
4-amino-3-N-cyclohexyl-5-N-[(2R)-4-methyl-1-(3-methylbutylamino)-1-oxopentan-2-yl]-5-N-[[(2S)-oxolan-2-yl]methyl]-1,2-thiazole-3,5-dicarboxamide
CID 40586415
4-amino-5-N-benzyl-5-N-[(1S)-2-(cyclohexylamino)-1-(furan-2-yl)-2-oxoethyl]-3-N-cyclopentyl-1,2-thiazole-3,5-dicarboxamide
CID 98097320
4-amino-3-N-cyclohexyl-5-N-[(4-fluorophenyl)methyl]-5-N-[2-(3-methylbutylamino)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide
CID 3182092
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-benzyl-5-N-[2-(cyclohexylamino)-2-oxo-1-thiophen-2-ylethyl]-1,2-thiazole-3,5-dicarboxamide
CID 5176636
4-amino-5-N-[1-(3-methylbutylamino)-1-oxopropan-2-yl]-5-N-(2-phenylethyl)-1,2-thiazole-3,5-dicarboxamide
CID 3190390
4-amino-5-N-[(2S)-1-(3-methylbutylamino)-1-oxopropan-2-yl]-5-N-(2-phenylethyl)-1,2-thiazole-3,5-dicarboxamide
CID 25307429
4-amino-5-N-benzyl-5-N-[(1S)-2-(cyclopentylamino)-2-oxo-1-thiophen-2-ylethyl]-1,2-thiazole-3,5-dicarboxamide
CID 25453921
4-amino-5-N-(1,3-benzodioxol-5-ylmethyl)-5-N-[(2S)-4-methyl-1-(3-methylbutylamino)-1-oxopentan-2-yl]-1,2-thiazole-3,5-dicarboxamide
CID 40586593
4-amino-5-N-[(2R)-1-(cyclopentylamino)-1-oxopentan-2-yl]-5-N-[(4-fluorophenyl)methyl]-1,2-thiazole-3,5-dicarboxamide
CID 40620448
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)CCNC(=O)[C@@H](CC(C)C)N(Cc1ccccc1)C(=O)c1snc(C(=O)NC2CCCCC2)c1N.
What is the InChIKey of 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?
The InChIKey is VRRXRCBYKUITAF-HSZRJFAPSA-N. The full InChI is InChI=1S/C29H43N5O3S/c1-19(2)15-16-31-27(35)23(17-20(3)4)34(18-21-11-7-5-8-12-21)29(37)26-24(30)25(33-38-26)28(36)32-22-13-9-6-10-14-22/h5,7-8,11-12,19-20,22-23H,6,9-10,13-18,30H2,1-4H3,(H,31,35)(H,32,36)/t23-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 541.76 g/mol, XLogP of 5.01, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 40586421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).