(2S)-N-[(1S)-1-[4-(cyclohexylmethyl)imidazolidin-2-yl]ethyl]-4-[(2S)-2-methylpiperidin-1-yl]-2-[[2-(oxan-4-yl)acetyl]amino]-4-oxobutanamide

C29H51N5O4 — CID 155622278

About (2S)-N-[(1S)-1-[4-(cyclohexylmethyl)imidazolidin-2-yl]ethyl]-4-[(2S)-2-methylpiperidin-1-yl]-2-[[2-(oxan-4-yl)acetyl]amino]-4-oxobutanamide

(2S)-N-[(1S)-1-[4-(cyclohexylmethyl)imidazolidin-2-yl]ethyl]-4-[(2S)-2-methylpiperidin-1-yl]-2-[[2-(oxan-4-yl)acetyl]amino]-4-oxobutanamide (PubChem CID 155622278) has the molecular formula C29H51N5O4 and a molecular weight of 533.76 g/mol. Its IUPAC name is (2S)-N-[(1S)-1-[4-(cyclohexylmethyl)imidazolidin-2-yl]ethyl]-4-[(2S)-2-methylpiperidin-1-yl]-2-[[2-(oxan-4-yl)acetyl]amino]-4-oxobutanamide.

Molecular Properties

• Compound Name: (2S)-N-[(1S)-1-[4-(cyclohexylmethyl)imidazolidin-2-yl]ethyl]-4-[(2S)-2-methylpiperidin-1-yl]-2-[[2-(oxan-4-yl)acetyl]amino]-4-oxobutanamide
• PubChem CID: 155622278
• Molecular Formula: C29H51N5O4
• Molecular Weight: 533.76 g/mol
• Exact Mass: 533.39
• IUPAC Name: (2S)-N-[(1S)-1-[4-(cyclohexylmethyl)imidazolidin-2-yl]ethyl]-4-[(2S)-2-methylpiperidin-1-yl]-2-[[2-(oxan-4-yl)acetyl]amino]-4-oxobutanamide
• SMILES: C[C@H](NC(=O)[C@H](CC(=O)N1CCCC[C@@H]1C)NC(=O)CC1CCOCC1)C1NCC(CC2CCCCC2)N1
• InChI: InChI=1S/C29H51N5O4/c1-20-8-6-7-13-34(20)27(36)18-25(33-26(35)17-23-11-14-38-15-12-23)29(37)31-21(2)28-30-19-24(32-28)16-22-9-4-3-5-10-22/h20-25,28,30,32H,3-19H2,1-2H3,(H,31,37)(H,33,35)/t20-,21-,24?,25-,28?/m0/s1
• InChIKey: SNZNFKGFTXHPIE-CTHAKEFLSA-N
• XLogP: 2.44
• TPSA: 111.80 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.76
LogP ≤ 5	2.44
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(1S)-1-[4-(cyclohexylmethyl)imidazolidin-2-yl]ethyl]-4-[(2S)-2-methylpiperidin-1-yl]-2-[[2-(oxan-4-yl)acetyl]amino]-4-oxobutanamide?

The IUPAC name of (2S)-N-[(1S)-1-[4-(cyclohexylmethyl)imidazolidin-2-yl]ethyl]-4-[(2S)-2-methylpiperidin-1-yl]-2-[[2-(oxan-4-yl)acetyl]amino]-4-oxobutanamide (CID 155622278) is (2S)-N-[(1S)-1-[4-(cyclohexylmethyl)imidazolidin-2-yl]ethyl]-4-[(2S)-2-methylpiperidin-1-yl]-2-[[2-(oxan-4-yl)acetyl]amino]-4-oxobutanamide.

What is the SMILES notation for (2S)-N-[(1S)-1-[4-(cyclohexylmethyl)imidazolidin-2-yl]ethyl]-4-[(2S)-2-methylpiperidin-1-yl]-2-[[2-(oxan-4-yl)acetyl]amino]-4-oxobutanamide?

The canonical SMILES for (2S)-N-[(1S)-1-[4-(cyclohexylmethyl)imidazolidin-2-yl]ethyl]-4-[(2S)-2-methylpiperidin-1-yl]-2-[[2-(oxan-4-yl)acetyl]amino]-4-oxobutanamide is C[C@H](NC(=O)[C@H](CC(=O)N1CCCC[C@@H]1C)NC(=O)CC1CCOCC1)C1NCC(CC2CCCCC2)N1.

What is the InChIKey of (2S)-N-[(1S)-1-[4-(cyclohexylmethyl)imidazolidin-2-yl]ethyl]-4-[(2S)-2-methylpiperidin-1-yl]-2-[[2-(oxan-4-yl)acetyl]amino]-4-oxobutanamide?

The InChIKey is SNZNFKGFTXHPIE-CTHAKEFLSA-N. The full InChI is InChI=1S/C29H51N5O4/c1-20-8-6-7-13-34(20)27(36)18-25(33-26(35)17-23-11-14-38-15-12-23)29(37)31-21(2)28-30-19-24(32-28)16-22-9-4-3-5-10-22/h20-25,28,30,32H,3-19H2,1-2H3,(H,31,37)(H,33,35)/t20-,21-,24?,25-,28?/m0/s1.

What are the key properties of (2S)-N-[(1S)-1-[4-(cyclohexylmethyl)imidazolidin-2-yl]ethyl]-4-[(2S)-2-methylpiperidin-1-yl]-2-[[2-(oxan-4-yl)acetyl]amino]-4-oxobutanamide?

(2S)-N-[(1S)-1-[4-(cyclohexylmethyl)imidazolidin-2-yl]ethyl]-4-[(2S)-2-methylpiperidin-1-yl]-2-[[2-(oxan-4-yl)acetyl]amino]-4-oxobutanamide has a molecular weight of 533.76 g/mol, XLogP of 2.44, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(1S)-1-[4-(cyclohexylmethyl)imidazolidin-2-yl]ethyl]-4-[(2S)-2-methylpiperidin-1-yl]-2-[[2-(oxan-4-yl)acetyl]amino]-4-oxobutanamide is sourced from PubChem (CID 155622278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).