(2S,4S)-N-[(2R)-1-amino-4-methyl-1-oxopentan-2-yl]-1-(2-methyl-1,3-thiazole-4-carbonyl)-4-(piperidine-4-carbonylamino)piperidine-2-carboxamide

C23H36N6O4S — CID 11882489

IUPAC(2S,4S)-N-[(2R)-1-amino-4-methyl-1-oxopentan-2-yl]-1-(2-methyl-1,3-thiazole-4-carbonyl)-4-(piperidine-4-carbonylamino)piperidine-2-carboxamide
SMILESCc1nc(C(=O)N2CC[C@H](NC(=O)C3CCNCC3)C[C@H]2C(=O)N[C@H](CC(C)C)C(N)=O)cs1
InChIInChI=1S/C23H36N6O4S/c1-13(2)10-17(20(24)30)28-22(32)19-11-16(27-21(31)15-4-7-25-8-5-15)6-9-29(19)23(33)18-12-34-14(3)26-18/h12-13,15-17,19,25H,4-11H2,1-3H3,(H2,24,30)(H,27,31)(H,28,32)/t16-,17+,19-/m0/s1
InChIKeyKPJPXRPXDLFXBS-SCTDSRPQSA-N
MW492.65 g/mol
LogP0.56
Rot. Bonds8

About (2S,4S)-N-[(2R)-1-amino-4-methyl-1-oxopentan-2-yl]-1-(2-methyl-1,3-thiazole-4-carbonyl)-4-(piperidine-4-carbonylamino)piperidine-2-carboxamide

(2S,4S)-N-[(2R)-1-amino-4-methyl-1-oxopentan-2-yl]-1-(2-methyl-1,3-thiazole-4-carbonyl)-4-(piperidine-4-carbonylamino)piperidine-2-carboxamide (PubChem CID 11882489) has the molecular formula C23H36N6O4S and a molecular weight of 492.65 g/mol. Its IUPAC name is (2S,4S)-N-[(2R)-1-amino-4-methyl-1-oxopentan-2-yl]-1-(2-methyl-1,3-thiazole-4-carbonyl)-4-(piperidine-4-carbonylamino)piperidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4S)-N-[(2R)-1-amino-4-methyl-1-oxopentan-2-yl]-1-(2-methyl-1,3-thiazole-4-carbonyl)-4-(piperidine-4-carbonylamino)piperidine-2-carboxamide
PubChem CID11882489
Molecular FormulaC23H36N6O4S
Molecular Weight492.65 g/mol
Exact Mass492.25
IUPAC Name(2S,4S)-N-[(2R)-1-amino-4-methyl-1-oxopentan-2-yl]-1-(2-methyl-1,3-thiazole-4-carbonyl)-4-(piperidine-4-carbonylamino)piperidine-2-carboxamide
SMILESCc1nc(C(=O)N2CC[C@H](NC(=O)C3CCNCC3)C[C@H]2C(=O)N[C@H](CC(C)C)C(N)=O)cs1
InChIInChI=1S/C23H36N6O4S/c1-13(2)10-17(20(24)30)28-22(32)19-11-16(27-21(31)15-4-7-25-8-5-15)6-9-29(19)23(33)18-12-34-14(3)26-18/h12-13,15-17,19,25H,4-11H2,1-3H3,(H2,24,30)(H,27,31)(H,28,32)/t16-,17+,19-/m0/s1
InChIKeyKPJPXRPXDLFXBS-SCTDSRPQSA-N
XLogP0.56
TPSA146.52 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.65
LogP ≤ 50.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze (2S,4S)-N-[(2R)-1-amino-4-methyl-1-oxopentan-2-yl]-1-(2-methyl-1,3-thiazole-4-carbonyl)-4-(piperidine-4-carbonylamino)piperidine-2-carboxamide with MolForge

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Related Compounds

N-(1-amino-4-methyl-1-oxopentan-2-yl)-1-(2-methyl-1,3-thiazole-4-carbonyl)-4-(piperidine-4-carbonylamino)piperidine-2-carboxamide
CID 3416861
N-[(2S,4S)-2-[[(2R)-1-amino-4-methyl-1-oxopentan-2-yl]carbamoyl]-1-(2,5-dimethylpyrazole-3-carbonyl)piperidin-4-yl]pyrazine-2-carboxamide
CID 11882486
N-(1-amino-1-oxo-3-thiophen-2-ylpropan-2-yl)-4-[(1-methylimidazol-4-yl)sulfonylamino]-1-(2-methyl-1,3-thiazole-4-carbonyl)piperidine-2-carboxamide
CID 3868364
2-[2-[(2S,4S)-2-[[(2R)-1-amino-4-methyl-1-oxopentan-2-yl]carbamoyl]-4-(pyrazine-2-carbonylamino)piperidin-1-yl]-2-oxoethoxy]acetic acid
CID 7134339
N-[(1R,5R,6R)-3-[[(2R)-1-amino-4-methyl-1-oxopentan-2-yl]carbamoyl]-5,6-dihydroxycyclohex-2-en-1-yl]piperidine-4-carboxamide
CID 7050090
1-[(2R,4S)-2-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]carbamoyl]-1-(pyrazine-2-carbonyl)piperidin-4-yl]triazole-4,5-dicarboxamide
CID 163079818
4-methyl-2-[(2-methyl-1,3-thiazole-4-carbonyl)amino]pentanoic acid
CID 65199945
[2-(aminomethyl)-3-methylpiperidin-1-yl]-(2-methyl-1,3-thiazol-4-yl)methanone
CID 65199129
(2-methyl-1,3-thiazol-4-yl)-(2-pyrrolidin-2-ylpiperidin-1-yl)methanone
CID 65198464
N-(4-propan-2-yl-1,3-thiazol-2-yl)piperidine-4-carboxamide
CID 54958477
(2S)-N-[(2S)-1-[(1-amino-4-methyl-1-oxopentan-2-yl)amino]-3-(6-fluoro-1,3-benzothiazol-2-yl)-1-oxopropan-2-yl]-1-(4-fluorobenzoyl)pyrrolidine-2-carboxamide
CID 175999396
2-methyl-N-(1-methylpiperidin-4-yl)-1,3-thiazole-4-carboxamide
CID 110465347

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-N-[(2R)-1-amino-4-methyl-1-oxopentan-2-yl]-1-(2-methyl-1,3-thiazole-4-carbonyl)-4-(piperidine-4-carbonylamino)piperidine-2-carboxamide?
The IUPAC name of (2S,4S)-N-[(2R)-1-amino-4-methyl-1-oxopentan-2-yl]-1-(2-methyl-1,3-thiazole-4-carbonyl)-4-(piperidine-4-carbonylamino)piperidine-2-carboxamide (CID 11882489) is (2S,4S)-N-[(2R)-1-amino-4-methyl-1-oxopentan-2-yl]-1-(2-methyl-1,3-thiazole-4-carbonyl)-4-(piperidine-4-carbonylamino)piperidine-2-carboxamide.
What is the SMILES notation for (2S,4S)-N-[(2R)-1-amino-4-methyl-1-oxopentan-2-yl]-1-(2-methyl-1,3-thiazole-4-carbonyl)-4-(piperidine-4-carbonylamino)piperidine-2-carboxamide?
The canonical SMILES for (2S,4S)-N-[(2R)-1-amino-4-methyl-1-oxopentan-2-yl]-1-(2-methyl-1,3-thiazole-4-carbonyl)-4-(piperidine-4-carbonylamino)piperidine-2-carboxamide is Cc1nc(C(=O)N2CC[C@H](NC(=O)C3CCNCC3)C[C@H]2C(=O)N[C@H](CC(C)C)C(N)=O)cs1.
What is the InChIKey of (2S,4S)-N-[(2R)-1-amino-4-methyl-1-oxopentan-2-yl]-1-(2-methyl-1,3-thiazole-4-carbonyl)-4-(piperidine-4-carbonylamino)piperidine-2-carboxamide?
The InChIKey is KPJPXRPXDLFXBS-SCTDSRPQSA-N. The full InChI is InChI=1S/C23H36N6O4S/c1-13(2)10-17(20(24)30)28-22(32)19-11-16(27-21(31)15-4-7-25-8-5-15)6-9-29(19)23(33)18-12-34-14(3)26-18/h12-13,15-17,19,25H,4-11H2,1-3H3,(H2,24,30)(H,27,31)(H,28,32)/t16-,17+,19-/m0/s1.
What are the key properties of (2S,4S)-N-[(2R)-1-amino-4-methyl-1-oxopentan-2-yl]-1-(2-methyl-1,3-thiazole-4-carbonyl)-4-(piperidine-4-carbonylamino)piperidine-2-carboxamide?
(2S,4S)-N-[(2R)-1-amino-4-methyl-1-oxopentan-2-yl]-1-(2-methyl-1,3-thiazole-4-carbonyl)-4-(piperidine-4-carbonylamino)piperidine-2-carboxamide has a molecular weight of 492.65 g/mol, XLogP of 0.56, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-N-[(2R)-1-amino-4-methyl-1-oxopentan-2-yl]-1-(2-methyl-1,3-thiazole-4-carbonyl)-4-(piperidine-4-carbonylamino)piperidine-2-carboxamide is sourced from PubChem (CID 11882489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).