4-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-oxo-3-[(2S,4R)-4-phenyl-2-[(3-phenylpyrrolidin-1-yl)methyl]pyrrolidin-1-yl]propyl]benzamide

C34H41N5O3 — CID 67175577

About 4-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-oxo-3-[(2S,4R)-4-phenyl-2-[(3-phenylpyrrolidin-1-yl)methyl]pyrrolidin-1-yl]propyl]benzamide

4-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-oxo-3-[(2S,4R)-4-phenyl-2-[(3-phenylpyrrolidin-1-yl)methyl]pyrrolidin-1-yl]propyl]benzamide (PubChem CID 67175577) has the molecular formula C34H41N5O3 and a molecular weight of 567.73 g/mol. Its IUPAC name is 4-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-oxo-3-[(2S,4R)-4-phenyl-2-[(3-phenylpyrrolidin-1-yl)methyl]pyrrolidin-1-yl]propyl]benzamide.

Molecular Properties

• Compound Name: 4-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-oxo-3-[(2S,4R)-4-phenyl-2-[(3-phenylpyrrolidin-1-yl)methyl]pyrrolidin-1-yl]propyl]benzamide
• PubChem CID: 67175577
• Molecular Formula: C34H41N5O3
• Molecular Weight: 567.73 g/mol
• Exact Mass: 567.32
• IUPAC Name: 4-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-oxo-3-[(2S,4R)-4-phenyl-2-[(3-phenylpyrrolidin-1-yl)methyl]pyrrolidin-1-yl]propyl]benzamide
• SMILES: C[C@H](N)C(=O)N[C@@H](Cc1ccc(C(N)=O)cc1)C(=O)N1C[C@@H](c2ccccc2)C[C@H]1CN1CCC(c2ccccc2)C1
• InChI: InChI=1S/C34H41N5O3/c1-23(35)33(41)37-31(18-24-12-14-27(15-13-24)32(36)40)34(42)39-21-29(26-10-6-3-7-11-26)19-30(39)22-38-17-16-28(20-38)25-8-4-2-5-9-25/h2-15,23,28-31H,16-22,35H2,1H3,(H2,36,40)(H,37,41)/t23-,28?,29-,30-,31-/m0/s1
• InChIKey: JXOQHLUDKRRBRJ-AALXLIEBSA-N
• XLogP: 3.03
• TPSA: 121.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	567.73
LogP ≤ 5	3.03
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-oxo-3-[(2S,4R)-4-phenyl-2-[(3-phenylpyrrolidin-1-yl)methyl]pyrrolidin-1-yl]propyl]benzamide?

The IUPAC name of 4-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-oxo-3-[(2S,4R)-4-phenyl-2-[(3-phenylpyrrolidin-1-yl)methyl]pyrrolidin-1-yl]propyl]benzamide (CID 67175577) is 4-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-oxo-3-[(2S,4R)-4-phenyl-2-[(3-phenylpyrrolidin-1-yl)methyl]pyrrolidin-1-yl]propyl]benzamide.

What is the SMILES notation for 4-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-oxo-3-[(2S,4R)-4-phenyl-2-[(3-phenylpyrrolidin-1-yl)methyl]pyrrolidin-1-yl]propyl]benzamide?

The canonical SMILES for 4-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-oxo-3-[(2S,4R)-4-phenyl-2-[(3-phenylpyrrolidin-1-yl)methyl]pyrrolidin-1-yl]propyl]benzamide is C[C@H](N)C(=O)N[C@@H](Cc1ccc(C(N)=O)cc1)C(=O)N1C[C@@H](c2ccccc2)C[C@H]1CN1CCC(c2ccccc2)C1.

What is the InChIKey of 4-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-oxo-3-[(2S,4R)-4-phenyl-2-[(3-phenylpyrrolidin-1-yl)methyl]pyrrolidin-1-yl]propyl]benzamide?

The InChIKey is JXOQHLUDKRRBRJ-AALXLIEBSA-N. The full InChI is InChI=1S/C34H41N5O3/c1-23(35)33(41)37-31(18-24-12-14-27(15-13-24)32(36)40)34(42)39-21-29(26-10-6-3-7-11-26)19-30(39)22-38-17-16-28(20-38)25-8-4-2-5-9-25/h2-15,23,28-31H,16-22,35H2,1H3,(H2,36,40)(H,37,41)/t23-,28?,29-,30-,31-/m0/s1.

What are the key properties of 4-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-oxo-3-[(2S,4R)-4-phenyl-2-[(3-phenylpyrrolidin-1-yl)methyl]pyrrolidin-1-yl]propyl]benzamide?

4-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-oxo-3-[(2S,4R)-4-phenyl-2-[(3-phenylpyrrolidin-1-yl)methyl]pyrrolidin-1-yl]propyl]benzamide has a molecular weight of 567.73 g/mol, XLogP of 3.03, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-oxo-3-[(2S,4R)-4-phenyl-2-[(3-phenylpyrrolidin-1-yl)methyl]pyrrolidin-1-yl]propyl]benzamide is sourced from PubChem (CID 67175577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).