N-[(2S)-1-[[(2S,3S)-1-(4-benzylpiperidin-1-yl)-3-methyl-1-oxopentan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]-1,2-oxazole-5-carboxamide

C31H44N4O4 — CID 56640245

About N-[(2S)-1-[[(2S,3S)-1-(4-benzylpiperidin-1-yl)-3-methyl-1-oxopentan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]-1,2-oxazole-5-carboxamide

N-[(2S)-1-[[(2S,3S)-1-(4-benzylpiperidin-1-yl)-3-methyl-1-oxopentan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]-1,2-oxazole-5-carboxamide (PubChem CID 56640245) has the molecular formula C31H44N4O4 and a molecular weight of 536.72 g/mol. Its IUPAC name is N-[(2S)-1-[[(2S,3S)-1-(4-benzylpiperidin-1-yl)-3-methyl-1-oxopentan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]-1,2-oxazole-5-carboxamide.

Molecular Properties

• Compound Name: N-[(2S)-1-[[(2S,3S)-1-(4-benzylpiperidin-1-yl)-3-methyl-1-oxopentan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]-1,2-oxazole-5-carboxamide
• PubChem CID: 56640245
• Molecular Formula: C31H44N4O4
• Molecular Weight: 536.72 g/mol
• Exact Mass: 536.34
• IUPAC Name: N-[(2S)-1-[[(2S,3S)-1-(4-benzylpiperidin-1-yl)-3-methyl-1-oxopentan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]-1,2-oxazole-5-carboxamide
• SMILES: CC[C@H](C)[C@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)c1ccno1)C(=O)N1CCC(Cc2ccccc2)CC1
• InChI: InChI=1S/C31H44N4O4/c1-3-22(2)28(31(38)35-18-15-25(16-19-35)20-23-10-6-4-7-11-23)34-29(36)26(21-24-12-8-5-9-13-24)33-30(37)27-14-17-32-39-27/h4,6-7,10-11,14,17,22,24-26,28H,3,5,8-9,12-13,15-16,18-21H2,1-2H3,(H,33,37)(H,34,36)/t22-,26-,28-/m0/s1
• InChIKey: XEORWNWWJSGDPT-MCOVPRHSSA-N
• XLogP: 4.76
• TPSA: 104.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.72
LogP ≤ 5	4.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[[(2S,3S)-1-(4-benzylpiperidin-1-yl)-3-methyl-1-oxopentan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]-1,2-oxazole-5-carboxamide?

The IUPAC name of N-[(2S)-1-[[(2S,3S)-1-(4-benzylpiperidin-1-yl)-3-methyl-1-oxopentan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]-1,2-oxazole-5-carboxamide (CID 56640245) is N-[(2S)-1-[[(2S,3S)-1-(4-benzylpiperidin-1-yl)-3-methyl-1-oxopentan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]-1,2-oxazole-5-carboxamide.

What is the SMILES notation for N-[(2S)-1-[[(2S,3S)-1-(4-benzylpiperidin-1-yl)-3-methyl-1-oxopentan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]-1,2-oxazole-5-carboxamide?

The canonical SMILES for N-[(2S)-1-[[(2S,3S)-1-(4-benzylpiperidin-1-yl)-3-methyl-1-oxopentan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]-1,2-oxazole-5-carboxamide is CC[C@H](C)[C@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)c1ccno1)C(=O)N1CCC(Cc2ccccc2)CC1.

What is the InChIKey of N-[(2S)-1-[[(2S,3S)-1-(4-benzylpiperidin-1-yl)-3-methyl-1-oxopentan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]-1,2-oxazole-5-carboxamide?

The InChIKey is XEORWNWWJSGDPT-MCOVPRHSSA-N. The full InChI is InChI=1S/C31H44N4O4/c1-3-22(2)28(31(38)35-18-15-25(16-19-35)20-23-10-6-4-7-11-23)34-29(36)26(21-24-12-8-5-9-13-24)33-30(37)27-14-17-32-39-27/h4,6-7,10-11,14,17,22,24-26,28H,3,5,8-9,12-13,15-16,18-21H2,1-2H3,(H,33,37)(H,34,36)/t22-,26-,28-/m0/s1.

What are the key properties of N-[(2S)-1-[[(2S,3S)-1-(4-benzylpiperidin-1-yl)-3-methyl-1-oxopentan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]-1,2-oxazole-5-carboxamide?

N-[(2S)-1-[[(2S,3S)-1-(4-benzylpiperidin-1-yl)-3-methyl-1-oxopentan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]-1,2-oxazole-5-carboxamide has a molecular weight of 536.72 g/mol, XLogP of 4.76, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-[[(2S,3S)-1-(4-benzylpiperidin-1-yl)-3-methyl-1-oxopentan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]-1,2-oxazole-5-carboxamide is sourced from PubChem (CID 56640245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).