(2R)-N-[(2S)-1-[[(3R)-1-(4-formyl-1,3-thiazol-2-yl)-4-methylpentan-3-yl]amino]-3-methyl-1-oxopentan-2-yl]-1-methylpiperidine-2-carboxamide

C23H38N4O3S — CID 90195877

About (2R)-N-[(2S)-1-[[(3R)-1-(4-formyl-1,3-thiazol-2-yl)-4-methylpentan-3-yl]amino]-3-methyl-1-oxopentan-2-yl]-1-methylpiperidine-2-carboxamide

(2R)-N-[(2S)-1-[[(3R)-1-(4-formyl-1,3-thiazol-2-yl)-4-methylpentan-3-yl]amino]-3-methyl-1-oxopentan-2-yl]-1-methylpiperidine-2-carboxamide (PubChem CID 90195877) has the molecular formula C23H38N4O3S and a molecular weight of 450.65 g/mol. Its IUPAC name is (2R)-N-[(2S)-1-[[(3R)-1-(4-formyl-1,3-thiazol-2-yl)-4-methylpentan-3-yl]amino]-3-methyl-1-oxopentan-2-yl]-1-methylpiperidine-2-carboxamide.

Molecular Properties

• Compound Name: (2R)-N-[(2S)-1-[[(3R)-1-(4-formyl-1,3-thiazol-2-yl)-4-methylpentan-3-yl]amino]-3-methyl-1-oxopentan-2-yl]-1-methylpiperidine-2-carboxamide
• PubChem CID: 90195877
• Molecular Formula: C23H38N4O3S
• Molecular Weight: 450.65 g/mol
• Exact Mass: 450.27
• IUPAC Name: (2R)-N-[(2S)-1-[[(3R)-1-(4-formyl-1,3-thiazol-2-yl)-4-methylpentan-3-yl]amino]-3-methyl-1-oxopentan-2-yl]-1-methylpiperidine-2-carboxamide
• SMILES: CCC(C)[C@H](NC(=O)[C@H]1CCCCN1C)C(=O)N[C@H](CCc1nc(C=O)cs1)C(C)C
• InChI: InChI=1S/C23H38N4O3S/c1-6-16(4)21(26-22(29)19-9-7-8-12-27(19)5)23(30)25-18(15(2)3)10-11-20-24-17(13-28)14-31-20/h13-16,18-19,21H,6-12H2,1-5H3,(H,25,30)(H,26,29)/t16?,18-,19-,21+/m1/s1
• InChIKey: IMFMEZYJEOCFNY-HVHBRWSXSA-N
• XLogP: 3.04
• TPSA: 91.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	450.65
LogP ≤ 5	3.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(2S)-1-[[(3R)-1-(4-formyl-1,3-thiazol-2-yl)-4-methylpentan-3-yl]amino]-3-methyl-1-oxopentan-2-yl]-1-methylpiperidine-2-carboxamide?

The IUPAC name of (2R)-N-[(2S)-1-[[(3R)-1-(4-formyl-1,3-thiazol-2-yl)-4-methylpentan-3-yl]amino]-3-methyl-1-oxopentan-2-yl]-1-methylpiperidine-2-carboxamide (CID 90195877) is (2R)-N-[(2S)-1-[[(3R)-1-(4-formyl-1,3-thiazol-2-yl)-4-methylpentan-3-yl]amino]-3-methyl-1-oxopentan-2-yl]-1-methylpiperidine-2-carboxamide.

What is the SMILES notation for (2R)-N-[(2S)-1-[[(3R)-1-(4-formyl-1,3-thiazol-2-yl)-4-methylpentan-3-yl]amino]-3-methyl-1-oxopentan-2-yl]-1-methylpiperidine-2-carboxamide?

The canonical SMILES for (2R)-N-[(2S)-1-[[(3R)-1-(4-formyl-1,3-thiazol-2-yl)-4-methylpentan-3-yl]amino]-3-methyl-1-oxopentan-2-yl]-1-methylpiperidine-2-carboxamide is CCC(C)[C@H](NC(=O)[C@H]1CCCCN1C)C(=O)N[C@H](CCc1nc(C=O)cs1)C(C)C.

What is the InChIKey of (2R)-N-[(2S)-1-[[(3R)-1-(4-formyl-1,3-thiazol-2-yl)-4-methylpentan-3-yl]amino]-3-methyl-1-oxopentan-2-yl]-1-methylpiperidine-2-carboxamide?

The InChIKey is IMFMEZYJEOCFNY-HVHBRWSXSA-N. The full InChI is InChI=1S/C23H38N4O3S/c1-6-16(4)21(26-22(29)19-9-7-8-12-27(19)5)23(30)25-18(15(2)3)10-11-20-24-17(13-28)14-31-20/h13-16,18-19,21H,6-12H2,1-5H3,(H,25,30)(H,26,29)/t16?,18-,19-,21+/m1/s1.

What are the key properties of (2R)-N-[(2S)-1-[[(3R)-1-(4-formyl-1,3-thiazol-2-yl)-4-methylpentan-3-yl]amino]-3-methyl-1-oxopentan-2-yl]-1-methylpiperidine-2-carboxamide?

(2R)-N-[(2S)-1-[[(3R)-1-(4-formyl-1,3-thiazol-2-yl)-4-methylpentan-3-yl]amino]-3-methyl-1-oxopentan-2-yl]-1-methylpiperidine-2-carboxamide has a molecular weight of 450.65 g/mol, XLogP of 3.04, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-[(2S)-1-[[(3R)-1-(4-formyl-1,3-thiazol-2-yl)-4-methylpentan-3-yl]amino]-3-methyl-1-oxopentan-2-yl]-1-methylpiperidine-2-carboxamide is sourced from PubChem (CID 90195877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).