(2R)-2-amino-N-[[(2S)-1-[2-[[(2S)-2-(methylamino)propanoyl]amino]propanoyl]pyrrolidin-2-yl]methyl]-3-phenyl-N-(2-phenylethyl)propanamide

C29H41N5O3 — CID 143447742

About (2R)-2-amino-N-[[(2S)-1-[2-[[(2S)-2-(methylamino)propanoyl]amino]propanoyl]pyrrolidin-2-yl]methyl]-3-phenyl-N-(2-phenylethyl)propanamide

(2R)-2-amino-N-[[(2S)-1-[2-[[(2S)-2-(methylamino)propanoyl]amino]propanoyl]pyrrolidin-2-yl]methyl]-3-phenyl-N-(2-phenylethyl)propanamide (PubChem CID 143447742) has the molecular formula C29H41N5O3 and a molecular weight of 507.68 g/mol. Its IUPAC name is (2R)-2-amino-N-[[(2S)-1-[2-[[(2S)-2-(methylamino)propanoyl]amino]propanoyl]pyrrolidin-2-yl]methyl]-3-phenyl-N-(2-phenylethyl)propanamide.

Molecular Properties

• Compound Name: (2R)-2-amino-N-[[(2S)-1-[2-[[(2S)-2-(methylamino)propanoyl]amino]propanoyl]pyrrolidin-2-yl]methyl]-3-phenyl-N-(2-phenylethyl)propanamide
• PubChem CID: 143447742
• Molecular Formula: C29H41N5O3
• Molecular Weight: 507.68 g/mol
• Exact Mass: 507.32
• IUPAC Name: (2R)-2-amino-N-[[(2S)-1-[2-[[(2S)-2-(methylamino)propanoyl]amino]propanoyl]pyrrolidin-2-yl]methyl]-3-phenyl-N-(2-phenylethyl)propanamide
• SMILES: CN[C@@H](C)C(=O)NC(C)C(=O)N1CCC[C@H]1CN(CCc1ccccc1)C(=O)[C@H](N)Cc1ccccc1
• InChI: InChI=1S/C29H41N5O3/c1-21(31-3)27(35)32-22(2)28(36)34-17-10-15-25(34)20-33(18-16-23-11-6-4-7-12-23)29(37)26(30)19-24-13-8-5-9-14-24/h4-9,11-14,21-22,25-26,31H,10,15-20,30H2,1-3H3,(H,32,35)/t21-,22?,25-,26+/m0/s1
• InChIKey: YGFPRZHPOOHGLG-FMWZKGBBSA-N
• XLogP: 1.73
• TPSA: 107.77 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.68
LogP ≤ 5	1.73
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of (2R)-2-amino-N-[[(2S)-1-[2-[[(2S)-2-(methylamino)propanoyl]amino]propanoyl]pyrrolidin-2-yl]methyl]-3-phenyl-N-(2-phenylethyl)propanamide (CID 143447742) is (2R)-2-amino-N-[[(2S)-1-[2-[[(2S)-2-(methylamino)propanoyl]amino]propanoyl]pyrrolidin-2-yl]methyl]-3-phenyl-N-(2-phenylethyl)propanamide.

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

The canonical SMILES for (2R)-2-amino-N-[[(2S)-1-[2-[[(2S)-2-(methylamino)propanoyl]amino]propanoyl]pyrrolidin-2-yl]methyl]-3-phenyl-N-(2-phenylethyl)propanamide is CN[C@@H](C)C(=O)NC(C)C(=O)N1CCC[C@H]1CN(CCc1ccccc1)C(=O)[C@H](N)Cc1ccccc1.

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

The InChIKey is YGFPRZHPOOHGLG-FMWZKGBBSA-N. The full InChI is InChI=1S/C29H41N5O3/c1-21(31-3)27(35)32-22(2)28(36)34-17-10-15-25(34)20-33(18-16-23-11-6-4-7-12-23)29(37)26(30)19-24-13-8-5-9-14-24/h4-9,11-14,21-22,25-26,31H,10,15-20,30H2,1-3H3,(H,32,35)/t21-,22?,25-,26+/m0/s1.

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

(2R)-2-amino-N-[[(2S)-1-[2-[[(2S)-2-(methylamino)propanoyl]amino]propanoyl]pyrrolidin-2-yl]methyl]-3-phenyl-N-(2-phenylethyl)propanamide has a molecular weight of 507.68 g/mol, XLogP of 1.73, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-amino-N-[[(2S)-1-[2-[[(2S)-2-(methylamino)propanoyl]amino]propanoyl]pyrrolidin-2-yl]methyl]-3-phenyl-N-(2-phenylethyl)propanamide is sourced from PubChem (CID 143447742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).