N-[[(2S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-4-phenylbutanoyl]pyrrolidin-2-yl]methyl]-N-(2-phenylethyl)benzamide

C34H42N4O3 — CID 59423149

About N-[[(2S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-4-phenylbutanoyl]pyrrolidin-2-yl]methyl]-N-(2-phenylethyl)benzamide

N-[[(2S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-4-phenylbutanoyl]pyrrolidin-2-yl]methyl]-N-(2-phenylethyl)benzamide (PubChem CID 59423149) has the molecular formula C34H42N4O3 and a molecular weight of 554.74 g/mol. Its IUPAC name is N-[[(2S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-4-phenylbutanoyl]pyrrolidin-2-yl]methyl]-N-(2-phenylethyl)benzamide.

Molecular Properties

• Compound Name: N-[[(2S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-4-phenylbutanoyl]pyrrolidin-2-yl]methyl]-N-(2-phenylethyl)benzamide
• PubChem CID: 59423149
• Molecular Formula: C34H42N4O3
• Molecular Weight: 554.74 g/mol
• Exact Mass: 554.33
• IUPAC Name: N-[[(2S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-4-phenylbutanoyl]pyrrolidin-2-yl]methyl]-N-(2-phenylethyl)benzamide
• SMILES: CN[C@@H](C)C(=O)N[C@@H](CCc1ccccc1)C(=O)N1CCC[C@H]1CN(CCc1ccccc1)C(=O)c1ccccc1
• InChI: InChI=1S/C34H42N4O3/c1-26(35-2)32(39)36-31(21-20-27-13-6-3-7-14-27)34(41)38-23-12-19-30(38)25-37(24-22-28-15-8-4-9-16-28)33(40)29-17-10-5-11-18-29/h3-11,13-18,26,30-31,35H,12,19-25H2,1-2H3,(H,36,39)/t26-,30-,31-/m0/s1
• InChIKey: RUXBJFGEPVLKQA-JOYXZSCHSA-N
• XLogP: 4.09
• TPSA: 81.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.74
LogP ≤ 5	4.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[[(2S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-4-phenylbutanoyl]pyrrolidin-2-yl]methyl]-N-(2-phenylethyl)benzamide?

The IUPAC name of N-[[(2S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-4-phenylbutanoyl]pyrrolidin-2-yl]methyl]-N-(2-phenylethyl)benzamide (CID 59423149) is N-[[(2S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-4-phenylbutanoyl]pyrrolidin-2-yl]methyl]-N-(2-phenylethyl)benzamide.

What is the SMILES notation for N-[[(2S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-4-phenylbutanoyl]pyrrolidin-2-yl]methyl]-N-(2-phenylethyl)benzamide?

The canonical SMILES for N-[[(2S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-4-phenylbutanoyl]pyrrolidin-2-yl]methyl]-N-(2-phenylethyl)benzamide is CN[C@@H](C)C(=O)N[C@@H](CCc1ccccc1)C(=O)N1CCC[C@H]1CN(CCc1ccccc1)C(=O)c1ccccc1.

What is the InChIKey of N-[[(2S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-4-phenylbutanoyl]pyrrolidin-2-yl]methyl]-N-(2-phenylethyl)benzamide?

The InChIKey is RUXBJFGEPVLKQA-JOYXZSCHSA-N. The full InChI is InChI=1S/C34H42N4O3/c1-26(35-2)32(39)36-31(21-20-27-13-6-3-7-14-27)34(41)38-23-12-19-30(38)25-37(24-22-28-15-8-4-9-16-28)33(40)29-17-10-5-11-18-29/h3-11,13-18,26,30-31,35H,12,19-25H2,1-2H3,(H,36,39)/t26-,30-,31-/m0/s1.

What are the key properties of N-[[(2S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-4-phenylbutanoyl]pyrrolidin-2-yl]methyl]-N-(2-phenylethyl)benzamide?

N-[[(2S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-4-phenylbutanoyl]pyrrolidin-2-yl]methyl]-N-(2-phenylethyl)benzamide has a molecular weight of 554.74 g/mol, XLogP of 4.09, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[(2S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-4-phenylbutanoyl]pyrrolidin-2-yl]methyl]-N-(2-phenylethyl)benzamide is sourced from PubChem (CID 59423149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).