N-[(1R)-1-cyclohexyl-2-oxobutyl]-3-[(3S)-1-[2-[(4-ethoxy-2-methoxypyrimidin-5-yl)methylamino]acetyl]piperidin-3-yl]benzamide

C32H45N5O5 — CID 176576534

About N-[(1R)-1-cyclohexyl-2-oxobutyl]-3-[(3S)-1-[2-[(4-ethoxy-2-methoxypyrimidin-5-yl)methylamino]acetyl]piperidin-3-yl]benzamide

N-[(1R)-1-cyclohexyl-2-oxobutyl]-3-[(3S)-1-[2-[(4-ethoxy-2-methoxypyrimidin-5-yl)methylamino]acetyl]piperidin-3-yl]benzamide (PubChem CID 176576534) has the molecular formula C32H45N5O5 and a molecular weight of 579.74 g/mol. Its IUPAC name is N-[(1R)-1-cyclohexyl-2-oxobutyl]-3-[(3S)-1-[2-[(4-ethoxy-2-methoxypyrimidin-5-yl)methylamino]acetyl]piperidin-3-yl]benzamide.

Molecular Properties

• Compound Name: N-[(1R)-1-cyclohexyl-2-oxobutyl]-3-[(3S)-1-[2-[(4-ethoxy-2-methoxypyrimidin-5-yl)methylamino]acetyl]piperidin-3-yl]benzamide
• PubChem CID: 176576534
• Molecular Formula: C32H45N5O5
• Molecular Weight: 579.74 g/mol
• Exact Mass: 579.34
• IUPAC Name: N-[(1R)-1-cyclohexyl-2-oxobutyl]-3-[(3S)-1-[2-[(4-ethoxy-2-methoxypyrimidin-5-yl)methylamino]acetyl]piperidin-3-yl]benzamide
• SMILES: CCOc1nc(OC)ncc1CNCC(=O)N1CCC[C@@H](c2cccc(C(=O)N[C@@H](C(=O)CC)C3CCCCC3)c2)C1
• InChI: InChI=1S/C32H45N5O5/c1-4-27(38)29(22-11-7-6-8-12-22)35-30(40)24-14-9-13-23(17-24)25-15-10-16-37(21-25)28(39)20-33-18-26-19-34-32(41-3)36-31(26)42-5-2/h9,13-14,17,19,22,25,29,33H,4-8,10-12,15-16,18,20-21H2,1-3H3,(H,35,40)/t25-,29-/m1/s1
• InChIKey: BMBZNZQRDNBQSK-VAVYLYDRSA-N
• XLogP: 4.04
• TPSA: 122.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	579.74
LogP ≤ 5	4.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-cyclohexyl-2-oxobutyl]-3-[(3S)-1-[2-[(4-ethoxy-2-methoxypyrimidin-5-yl)methylamino]acetyl]piperidin-3-yl]benzamide?

The IUPAC name of N-[(1R)-1-cyclohexyl-2-oxobutyl]-3-[(3S)-1-[2-[(4-ethoxy-2-methoxypyrimidin-5-yl)methylamino]acetyl]piperidin-3-yl]benzamide (CID 176576534) is N-[(1R)-1-cyclohexyl-2-oxobutyl]-3-[(3S)-1-[2-[(4-ethoxy-2-methoxypyrimidin-5-yl)methylamino]acetyl]piperidin-3-yl]benzamide.

What is the SMILES notation for N-[(1R)-1-cyclohexyl-2-oxobutyl]-3-[(3S)-1-[2-[(4-ethoxy-2-methoxypyrimidin-5-yl)methylamino]acetyl]piperidin-3-yl]benzamide?

The canonical SMILES for N-[(1R)-1-cyclohexyl-2-oxobutyl]-3-[(3S)-1-[2-[(4-ethoxy-2-methoxypyrimidin-5-yl)methylamino]acetyl]piperidin-3-yl]benzamide is CCOc1nc(OC)ncc1CNCC(=O)N1CCC[C@@H](c2cccc(C(=O)N[C@@H](C(=O)CC)C3CCCCC3)c2)C1.

What is the InChIKey of N-[(1R)-1-cyclohexyl-2-oxobutyl]-3-[(3S)-1-[2-[(4-ethoxy-2-methoxypyrimidin-5-yl)methylamino]acetyl]piperidin-3-yl]benzamide?

The InChIKey is BMBZNZQRDNBQSK-VAVYLYDRSA-N. The full InChI is InChI=1S/C32H45N5O5/c1-4-27(38)29(22-11-7-6-8-12-22)35-30(40)24-14-9-13-23(17-24)25-15-10-16-37(21-25)28(39)20-33-18-26-19-34-32(41-3)36-31(26)42-5-2/h9,13-14,17,19,22,25,29,33H,4-8,10-12,15-16,18,20-21H2,1-3H3,(H,35,40)/t25-,29-/m1/s1.

What are the key properties of N-[(1R)-1-cyclohexyl-2-oxobutyl]-3-[(3S)-1-[2-[(4-ethoxy-2-methoxypyrimidin-5-yl)methylamino]acetyl]piperidin-3-yl]benzamide?

N-[(1R)-1-cyclohexyl-2-oxobutyl]-3-[(3S)-1-[2-[(4-ethoxy-2-methoxypyrimidin-5-yl)methylamino]acetyl]piperidin-3-yl]benzamide has a molecular weight of 579.74 g/mol, XLogP of 4.04, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R)-1-cyclohexyl-2-oxobutyl]-3-[(3S)-1-[2-[(4-ethoxy-2-methoxypyrimidin-5-yl)methylamino]acetyl]piperidin-3-yl]benzamide is sourced from PubChem (CID 176576534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).