(2S)-2-[(3S)-3-acetamido-3-[(2S)-butan-2-yl]-2-oxopyrrolidin-1-yl]-N-[3-(butylamino)propyl]-4-phenylbutanamide

C27H44N4O3 — CID 143195539

About (2S)-2-[(3S)-3-acetamido-3-[(2S)-butan-2-yl]-2-oxopyrrolidin-1-yl]-N-[3-(butylamino)propyl]-4-phenylbutanamide

(2S)-2-[(3S)-3-acetamido-3-[(2S)-butan-2-yl]-2-oxopyrrolidin-1-yl]-N-[3-(butylamino)propyl]-4-phenylbutanamide (PubChem CID 143195539) has the molecular formula C27H44N4O3 and a molecular weight of 472.67 g/mol. Its IUPAC name is (2S)-2-[(3S)-3-acetamido-3-[(2S)-butan-2-yl]-2-oxopyrrolidin-1-yl]-N-[3-(butylamino)propyl]-4-phenylbutanamide.

Molecular Properties

• Compound Name: (2S)-2-[(3S)-3-acetamido-3-[(2S)-butan-2-yl]-2-oxopyrrolidin-1-yl]-N-[3-(butylamino)propyl]-4-phenylbutanamide
• PubChem CID: 143195539
• Molecular Formula: C27H44N4O3
• Molecular Weight: 472.67 g/mol
• Exact Mass: 472.34
• IUPAC Name: (2S)-2-[(3S)-3-acetamido-3-[(2S)-butan-2-yl]-2-oxopyrrolidin-1-yl]-N-[3-(butylamino)propyl]-4-phenylbutanamide
• SMILES: CCCCNCCCNC(=O)[C@H](CCc1ccccc1)N1CC[C@](NC(C)=O)([C@@H](C)CC)C1=O
• InChI: InChI=1S/C27H44N4O3/c1-5-7-17-28-18-11-19-29-25(33)24(15-14-23-12-9-8-10-13-23)31-20-16-27(26(31)34,21(3)6-2)30-22(4)32/h8-10,12-13,21,24,28H,5-7,11,14-20H2,1-4H3,(H,29,33)(H,30,32)/t21-,24-,27-/m0/s1
• InChIKey: CNLUWPQXTKJOBQ-DDZLNHKNSA-N
• XLogP: 3.04
• TPSA: 90.54 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 15
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	472.67
LogP ≤ 5	3.04
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3S)-3-acetamido-3-[(2S)-butan-2-yl]-2-oxopyrrolidin-1-yl]-N-[3-(butylamino)propyl]-4-phenylbutanamide?

The IUPAC name of (2S)-2-[(3S)-3-acetamido-3-[(2S)-butan-2-yl]-2-oxopyrrolidin-1-yl]-N-[3-(butylamino)propyl]-4-phenylbutanamide (CID 143195539) is (2S)-2-[(3S)-3-acetamido-3-[(2S)-butan-2-yl]-2-oxopyrrolidin-1-yl]-N-[3-(butylamino)propyl]-4-phenylbutanamide.

What is the SMILES notation for (2S)-2-[(3S)-3-acetamido-3-[(2S)-butan-2-yl]-2-oxopyrrolidin-1-yl]-N-[3-(butylamino)propyl]-4-phenylbutanamide?

The canonical SMILES for (2S)-2-[(3S)-3-acetamido-3-[(2S)-butan-2-yl]-2-oxopyrrolidin-1-yl]-N-[3-(butylamino)propyl]-4-phenylbutanamide is CCCCNCCCNC(=O)[C@H](CCc1ccccc1)N1CC[C@](NC(C)=O)([C@@H](C)CC)C1=O.

What is the InChIKey of (2S)-2-[(3S)-3-acetamido-3-[(2S)-butan-2-yl]-2-oxopyrrolidin-1-yl]-N-[3-(butylamino)propyl]-4-phenylbutanamide?

The InChIKey is CNLUWPQXTKJOBQ-DDZLNHKNSA-N. The full InChI is InChI=1S/C27H44N4O3/c1-5-7-17-28-18-11-19-29-25(33)24(15-14-23-12-9-8-10-13-23)31-20-16-27(26(31)34,21(3)6-2)30-22(4)32/h8-10,12-13,21,24,28H,5-7,11,14-20H2,1-4H3,(H,29,33)(H,30,32)/t21-,24-,27-/m0/s1.

What are the key properties of (2S)-2-[(3S)-3-acetamido-3-[(2S)-butan-2-yl]-2-oxopyrrolidin-1-yl]-N-[3-(butylamino)propyl]-4-phenylbutanamide?

(2S)-2-[(3S)-3-acetamido-3-[(2S)-butan-2-yl]-2-oxopyrrolidin-1-yl]-N-[3-(butylamino)propyl]-4-phenylbutanamide has a molecular weight of 472.67 g/mol, XLogP of 3.04, 15 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(3S)-3-acetamido-3-[(2S)-butan-2-yl]-2-oxopyrrolidin-1-yl]-N-[3-(butylamino)propyl]-4-phenylbutanamide is sourced from PubChem (CID 143195539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).