3-[[2-[[2-acetamido-3-(1-decylindol-3-yl)propanoyl]amino]-4-amino-4-oxobutanoyl]amino]-4-oxo-4-(propan-2-ylamino)butanoic acid

C34H52N6O7 — CID 59065005

About 3-[[2-[[2-acetamido-3-(1-decylindol-3-yl)propanoyl]amino]-4-amino-4-oxobutanoyl]amino]-4-oxo-4-(propan-2-ylamino)butanoic acid

3-[[2-[[2-acetamido-3-(1-decylindol-3-yl)propanoyl]amino]-4-amino-4-oxobutanoyl]amino]-4-oxo-4-(propan-2-ylamino)butanoic acid (PubChem CID 59065005) has the molecular formula C34H52N6O7 and a molecular weight of 656.83 g/mol. Its IUPAC name is 3-[[2-[[2-acetamido-3-(1-decylindol-3-yl)propanoyl]amino]-4-amino-4-oxobutanoyl]amino]-4-oxo-4-(propan-2-ylamino)butanoic acid.

Molecular Properties

• Compound Name: 3-[[2-[[2-acetamido-3-(1-decylindol-3-yl)propanoyl]amino]-4-amino-4-oxobutanoyl]amino]-4-oxo-4-(propan-2-ylamino)butanoic acid
• PubChem CID: 59065005
• Molecular Formula: C34H52N6O7
• Molecular Weight: 656.83 g/mol
• Exact Mass: 656.39
• IUPAC Name: 3-[[2-[[2-acetamido-3-(1-decylindol-3-yl)propanoyl]amino]-4-amino-4-oxobutanoyl]amino]-4-oxo-4-(propan-2-ylamino)butanoic acid
• SMILES: CCCCCCCCCCn1cc(CC(NC(C)=O)C(=O)NC(CC(N)=O)C(=O)NC(CC(=O)O)C(=O)NC(C)C)c2ccccc21
• InChI: InChI=1S/C34H52N6O7/c1-5-6-7-8-9-10-11-14-17-40-21-24(25-15-12-13-16-29(25)40)18-26(37-23(4)41)33(46)38-27(19-30(35)42)34(47)39-28(20-31(43)44)32(45)36-22(2)3/h12-13,15-16,21-22,26-28H,5-11,14,17-20H2,1-4H3,(H2,35,42)(H,36,45)(H,37,41)(H,38,46)(H,39,47)(H,43,44)
• InChIKey: BUUKZPKJNRXVTA-UHFFFAOYSA-N
• XLogP: 2.67
• TPSA: 201.72 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 22
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	656.83
LogP ≤ 5	2.67
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[[2-acetamido-3-(1-decylindol-3-yl)propanoyl]amino]-4-amino-4-oxobutanoyl]amino]-4-oxo-4-(propan-2-ylamino)butanoic acid?

The IUPAC name of 3-[[2-[[2-acetamido-3-(1-decylindol-3-yl)propanoyl]amino]-4-amino-4-oxobutanoyl]amino]-4-oxo-4-(propan-2-ylamino)butanoic acid (CID 59065005) is 3-[[2-[[2-acetamido-3-(1-decylindol-3-yl)propanoyl]amino]-4-amino-4-oxobutanoyl]amino]-4-oxo-4-(propan-2-ylamino)butanoic acid.

What is the SMILES notation for 3-[[2-[[2-acetamido-3-(1-decylindol-3-yl)propanoyl]amino]-4-amino-4-oxobutanoyl]amino]-4-oxo-4-(propan-2-ylamino)butanoic acid?

The canonical SMILES for 3-[[2-[[2-acetamido-3-(1-decylindol-3-yl)propanoyl]amino]-4-amino-4-oxobutanoyl]amino]-4-oxo-4-(propan-2-ylamino)butanoic acid is CCCCCCCCCCn1cc(CC(NC(C)=O)C(=O)NC(CC(N)=O)C(=O)NC(CC(=O)O)C(=O)NC(C)C)c2ccccc21.

What is the InChIKey of 3-[[2-[[2-acetamido-3-(1-decylindol-3-yl)propanoyl]amino]-4-amino-4-oxobutanoyl]amino]-4-oxo-4-(propan-2-ylamino)butanoic acid?

The InChIKey is BUUKZPKJNRXVTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H52N6O7/c1-5-6-7-8-9-10-11-14-17-40-21-24(25-15-12-13-16-29(25)40)18-26(37-23(4)41)33(46)38-27(19-30(35)42)34(47)39-28(20-31(43)44)32(45)36-22(2)3/h12-13,15-16,21-22,26-28H,5-11,14,17-20H2,1-4H3,(H2,35,42)(H,36,45)(H,37,41)(H,38,46)(H,39,47)(H,43,44).

What are the key properties of 3-[[2-[[2-acetamido-3-(1-decylindol-3-yl)propanoyl]amino]-4-amino-4-oxobutanoyl]amino]-4-oxo-4-(propan-2-ylamino)butanoic acid?

3-[[2-[[2-acetamido-3-(1-decylindol-3-yl)propanoyl]amino]-4-amino-4-oxobutanoyl]amino]-4-oxo-4-(propan-2-ylamino)butanoic acid has a molecular weight of 656.83 g/mol, XLogP of 2.67, 22 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-[[2-acetamido-3-(1-decylindol-3-yl)propanoyl]amino]-4-amino-4-oxobutanoyl]amino]-4-oxo-4-(propan-2-ylamino)butanoic acid is sourced from PubChem (CID 59065005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).