(2S)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[[heptyl(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-2-hydroxyethyl]-2-(methylamino)propanamide

C32H56N4O2 — CID 143118377

About (2S)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[[heptyl(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-2-hydroxyethyl]-2-(methylamino)propanamide

(2S)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[[heptyl(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-2-hydroxyethyl]-2-(methylamino)propanamide (PubChem CID 143118377) has the molecular formula C32H56N4O2 and a molecular weight of 528.83 g/mol. Its IUPAC name is (2S)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[[heptyl(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-2-hydroxyethyl]-2-(methylamino)propanamide.

Molecular Properties

• Compound Name: (2S)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[[heptyl(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-2-hydroxyethyl]-2-(methylamino)propanamide
• PubChem CID: 143118377
• Molecular Formula: C32H56N4O2
• Molecular Weight: 528.83 g/mol
• Exact Mass: 528.44
• IUPAC Name: (2S)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[[heptyl(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-2-hydroxyethyl]-2-(methylamino)propanamide
• SMILES: CCCCCCCN(CCc1ccccc1)C[C@@H]1CCCN1C(O)[C@@H](NC(=O)[C@H](C)NC)C1CCCCC1
• InChI: InChI=1S/C32H56N4O2/c1-4-5-6-7-14-22-35(24-21-27-16-10-8-11-17-27)25-29-20-15-23-36(29)32(38)30(28-18-12-9-13-19-28)34-31(37)26(2)33-3/h8,10-11,16-17,26,28-30,32-33,38H,4-7,9,12-15,18-25H2,1-3H3,(H,34,37)/t26-,29-,30-,32?/m0/s1
• InChIKey: FUXWTFPYODYITO-IKMZSBKDSA-N
• XLogP: 4.96
• TPSA: 67.84 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 17
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.83
LogP ≤ 5	4.96
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[[heptyl(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-2-hydroxyethyl]-2-(methylamino)propanamide?

The IUPAC name of (2S)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[[heptyl(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-2-hydroxyethyl]-2-(methylamino)propanamide (CID 143118377) is (2S)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[[heptyl(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-2-hydroxyethyl]-2-(methylamino)propanamide.

What is the SMILES notation for (2S)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[[heptyl(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-2-hydroxyethyl]-2-(methylamino)propanamide?

The canonical SMILES for (2S)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[[heptyl(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-2-hydroxyethyl]-2-(methylamino)propanamide is CCCCCCCN(CCc1ccccc1)C[C@@H]1CCCN1C(O)[C@@H](NC(=O)[C@H](C)NC)C1CCCCC1.

What is the InChIKey of (2S)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[[heptyl(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-2-hydroxyethyl]-2-(methylamino)propanamide?

The InChIKey is FUXWTFPYODYITO-IKMZSBKDSA-N. The full InChI is InChI=1S/C32H56N4O2/c1-4-5-6-7-14-22-35(24-21-27-16-10-8-11-17-27)25-29-20-15-23-36(29)32(38)30(28-18-12-9-13-19-28)34-31(37)26(2)33-3/h8,10-11,16-17,26,28-30,32-33,38H,4-7,9,12-15,18-25H2,1-3H3,(H,34,37)/t26-,29-,30-,32?/m0/s1.

What are the key properties of (2S)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[[heptyl(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-2-hydroxyethyl]-2-(methylamino)propanamide?

(2S)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[[heptyl(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-2-hydroxyethyl]-2-(methylamino)propanamide has a molecular weight of 528.83 g/mol, XLogP of 4.96, 17 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[[heptyl(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-2-hydroxyethyl]-2-(methylamino)propanamide is sourced from PubChem (CID 143118377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).