(2S)-N-[(2S)-3-cyclohexyl-1-oxo-1-[(2S)-2-[[2-phenylethyl(propanoyl)amino]methyl]pyrrolidin-1-yl]propan-2-yl]-2-(methylamino)propanamide

C29H46N4O3 — CID 58756377

About (2S)-N-[(2S)-3-cyclohexyl-1-oxo-1-[(2S)-2-[[2-phenylethyl(propanoyl)amino]methyl]pyrrolidin-1-yl]propan-2-yl]-2-(methylamino)propanamide

(2S)-N-[(2S)-3-cyclohexyl-1-oxo-1-[(2S)-2-[[2-phenylethyl(propanoyl)amino]methyl]pyrrolidin-1-yl]propan-2-yl]-2-(methylamino)propanamide (PubChem CID 58756377) has the molecular formula C29H46N4O3 and a molecular weight of 498.71 g/mol. Its IUPAC name is (2S)-N-[(2S)-3-cyclohexyl-1-oxo-1-[(2S)-2-[[2-phenylethyl(propanoyl)amino]methyl]pyrrolidin-1-yl]propan-2-yl]-2-(methylamino)propanamide.

Molecular Properties

• Compound Name: (2S)-N-[(2S)-3-cyclohexyl-1-oxo-1-[(2S)-2-[[2-phenylethyl(propanoyl)amino]methyl]pyrrolidin-1-yl]propan-2-yl]-2-(methylamino)propanamide
• PubChem CID: 58756377
• Molecular Formula: C29H46N4O3
• Molecular Weight: 498.71 g/mol
• Exact Mass: 498.36
• IUPAC Name: (2S)-N-[(2S)-3-cyclohexyl-1-oxo-1-[(2S)-2-[[2-phenylethyl(propanoyl)amino]methyl]pyrrolidin-1-yl]propan-2-yl]-2-(methylamino)propanamide
• SMILES: CCC(=O)N(CCc1ccccc1)C[C@@H]1CCCN1C(=O)[C@H](CC1CCCCC1)NC(=O)[C@H](C)NC
• InChI: InChI=1S/C29H46N4O3/c1-4-27(34)32(19-17-23-12-7-5-8-13-23)21-25-16-11-18-33(25)29(36)26(31-28(35)22(2)30-3)20-24-14-9-6-10-15-24/h5,7-8,12-13,22,24-26,30H,4,6,9-11,14-21H2,1-3H3,(H,31,35)/t22-,25-,26-/m0/s1
• InChIKey: IGOWPJOSSGYPLR-HRNNMHKYSA-N
• XLogP: 3.52
• TPSA: 81.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	498.71
LogP ≤ 5	3.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-3-cyclohexyl-1-oxo-1-[(2S)-2-[[2-phenylethyl(propanoyl)amino]methyl]pyrrolidin-1-yl]propan-2-yl]-2-(methylamino)propanamide?

The IUPAC name of (2S)-N-[(2S)-3-cyclohexyl-1-oxo-1-[(2S)-2-[[2-phenylethyl(propanoyl)amino]methyl]pyrrolidin-1-yl]propan-2-yl]-2-(methylamino)propanamide (CID 58756377) is (2S)-N-[(2S)-3-cyclohexyl-1-oxo-1-[(2S)-2-[[2-phenylethyl(propanoyl)amino]methyl]pyrrolidin-1-yl]propan-2-yl]-2-(methylamino)propanamide.

What is the SMILES notation for (2S)-N-[(2S)-3-cyclohexyl-1-oxo-1-[(2S)-2-[[2-phenylethyl(propanoyl)amino]methyl]pyrrolidin-1-yl]propan-2-yl]-2-(methylamino)propanamide?

The canonical SMILES for (2S)-N-[(2S)-3-cyclohexyl-1-oxo-1-[(2S)-2-[[2-phenylethyl(propanoyl)amino]methyl]pyrrolidin-1-yl]propan-2-yl]-2-(methylamino)propanamide is CCC(=O)N(CCc1ccccc1)C[C@@H]1CCCN1C(=O)[C@H](CC1CCCCC1)NC(=O)[C@H](C)NC.

What is the InChIKey of (2S)-N-[(2S)-3-cyclohexyl-1-oxo-1-[(2S)-2-[[2-phenylethyl(propanoyl)amino]methyl]pyrrolidin-1-yl]propan-2-yl]-2-(methylamino)propanamide?

The InChIKey is IGOWPJOSSGYPLR-HRNNMHKYSA-N. The full InChI is InChI=1S/C29H46N4O3/c1-4-27(34)32(19-17-23-12-7-5-8-13-23)21-25-16-11-18-33(25)29(36)26(31-28(35)22(2)30-3)20-24-14-9-6-10-15-24/h5,7-8,12-13,22,24-26,30H,4,6,9-11,14-21H2,1-3H3,(H,31,35)/t22-,25-,26-/m0/s1.

What are the key properties of (2S)-N-[(2S)-3-cyclohexyl-1-oxo-1-[(2S)-2-[[2-phenylethyl(propanoyl)amino]methyl]pyrrolidin-1-yl]propan-2-yl]-2-(methylamino)propanamide?

(2S)-N-[(2S)-3-cyclohexyl-1-oxo-1-[(2S)-2-[[2-phenylethyl(propanoyl)amino]methyl]pyrrolidin-1-yl]propan-2-yl]-2-(methylamino)propanamide has a molecular weight of 498.71 g/mol, XLogP of 3.52, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(2S)-3-cyclohexyl-1-oxo-1-[(2S)-2-[[2-phenylethyl(propanoyl)amino]methyl]pyrrolidin-1-yl]propan-2-yl]-2-(methylamino)propanamide is sourced from PubChem (CID 58756377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).