3-[[4-amino-2-[(1-decanoylpyrrolidine-2-carbonyl)amino]-4-oxobutanoyl]amino]-4-oxo-4-(propan-2-ylamino)butanoic acid

C26H45N5O7 — CID 59065092

About 3-[[4-amino-2-[(1-decanoylpyrrolidine-2-carbonyl)amino]-4-oxobutanoyl]amino]-4-oxo-4-(propan-2-ylamino)butanoic acid

3-[[4-amino-2-[(1-decanoylpyrrolidine-2-carbonyl)amino]-4-oxobutanoyl]amino]-4-oxo-4-(propan-2-ylamino)butanoic acid (PubChem CID 59065092) has the molecular formula C26H45N5O7 and a molecular weight of 539.67 g/mol. Its IUPAC name is 3-[[4-amino-2-[(1-decanoylpyrrolidine-2-carbonyl)amino]-4-oxobutanoyl]amino]-4-oxo-4-(propan-2-ylamino)butanoic acid.

Molecular Properties

• Compound Name: 3-[[4-amino-2-[(1-decanoylpyrrolidine-2-carbonyl)amino]-4-oxobutanoyl]amino]-4-oxo-4-(propan-2-ylamino)butanoic acid
• PubChem CID: 59065092
• Molecular Formula: C26H45N5O7
• Molecular Weight: 539.67 g/mol
• Exact Mass: 539.33
• IUPAC Name: 3-[[4-amino-2-[(1-decanoylpyrrolidine-2-carbonyl)amino]-4-oxobutanoyl]amino]-4-oxo-4-(propan-2-ylamino)butanoic acid
• SMILES: CCCCCCCCCC(=O)N1CCCC1C(=O)NC(CC(N)=O)C(=O)NC(CC(=O)O)C(=O)NC(C)C
• InChI: InChI=1S/C26H45N5O7/c1-4-5-6-7-8-9-10-13-22(33)31-14-11-12-20(31)26(38)30-18(15-21(27)32)25(37)29-19(16-23(34)35)24(36)28-17(2)3/h17-20H,4-16H2,1-3H3,(H2,27,32)(H,28,36)(H,29,37)(H,30,38)(H,34,35)
• InChIKey: NPUBVSIGBMTATG-UHFFFAOYSA-N
• XLogP: 0.96
• TPSA: 188.00 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 18
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.67
LogP ≤ 5	0.96
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[4-amino-2-[(1-decanoylpyrrolidine-2-carbonyl)amino]-4-oxobutanoyl]amino]-4-oxo-4-(propan-2-ylamino)butanoic acid?

The IUPAC name of 3-[[4-amino-2-[(1-decanoylpyrrolidine-2-carbonyl)amino]-4-oxobutanoyl]amino]-4-oxo-4-(propan-2-ylamino)butanoic acid (CID 59065092) is 3-[[4-amino-2-[(1-decanoylpyrrolidine-2-carbonyl)amino]-4-oxobutanoyl]amino]-4-oxo-4-(propan-2-ylamino)butanoic acid.

What is the SMILES notation for 3-[[4-amino-2-[(1-decanoylpyrrolidine-2-carbonyl)amino]-4-oxobutanoyl]amino]-4-oxo-4-(propan-2-ylamino)butanoic acid?

The canonical SMILES for 3-[[4-amino-2-[(1-decanoylpyrrolidine-2-carbonyl)amino]-4-oxobutanoyl]amino]-4-oxo-4-(propan-2-ylamino)butanoic acid is CCCCCCCCCC(=O)N1CCCC1C(=O)NC(CC(N)=O)C(=O)NC(CC(=O)O)C(=O)NC(C)C.

What is the InChIKey of 3-[[4-amino-2-[(1-decanoylpyrrolidine-2-carbonyl)amino]-4-oxobutanoyl]amino]-4-oxo-4-(propan-2-ylamino)butanoic acid?

The InChIKey is NPUBVSIGBMTATG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H45N5O7/c1-4-5-6-7-8-9-10-13-22(33)31-14-11-12-20(31)26(38)30-18(15-21(27)32)25(37)29-19(16-23(34)35)24(36)28-17(2)3/h17-20H,4-16H2,1-3H3,(H2,27,32)(H,28,36)(H,29,37)(H,30,38)(H,34,35).

What are the key properties of 3-[[4-amino-2-[(1-decanoylpyrrolidine-2-carbonyl)amino]-4-oxobutanoyl]amino]-4-oxo-4-(propan-2-ylamino)butanoic acid?

3-[[4-amino-2-[(1-decanoylpyrrolidine-2-carbonyl)amino]-4-oxobutanoyl]amino]-4-oxo-4-(propan-2-ylamino)butanoic acid has a molecular weight of 539.67 g/mol, XLogP of 0.96, 18 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-amino-2-[(1-decanoylpyrrolidine-2-carbonyl)amino]-4-oxobutanoyl]amino]-4-oxo-4-(propan-2-ylamino)butanoic acid is sourced from PubChem (CID 59065092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).