6-amino-2-[[2-[(4-benzoylpiperidine-1-carbonyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoic acid

C30H37N5O5 — CID 139885070

About 6-amino-2-[[2-[(4-benzoylpiperidine-1-carbonyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoic acid

6-amino-2-[[2-[(4-benzoylpiperidine-1-carbonyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoic acid (PubChem CID 139885070) has the molecular formula C30H37N5O5 and a molecular weight of 547.66 g/mol. Its IUPAC name is 6-amino-2-[[2-[(4-benzoylpiperidine-1-carbonyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoic acid.

Molecular Properties

• Compound Name: 6-amino-2-[[2-[(4-benzoylpiperidine-1-carbonyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoic acid
• PubChem CID: 139885070
• Molecular Formula: C30H37N5O5
• Molecular Weight: 547.66 g/mol
• Exact Mass: 547.28
• IUPAC Name: 6-amino-2-[[2-[(4-benzoylpiperidine-1-carbonyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoic acid
• SMILES: NCCCCC(NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)N1CCC(C(=O)c2ccccc2)CC1)C(=O)O
• InChI: InChI=1S/C30H37N5O5/c31-15-7-6-12-25(29(38)39)33-28(37)26(18-22-19-32-24-11-5-4-10-23(22)24)34-30(40)35-16-13-21(14-17-35)27(36)20-8-2-1-3-9-20/h1-5,8-11,19,21,25-26,32H,6-7,12-18,31H2,(H,33,37)(H,34,40)(H,38,39)
• InChIKey: ANUJJCYDVBRTSP-UHFFFAOYSA-N
• XLogP: 3.08
• TPSA: 157.62 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.66
LogP ≤ 5	3.08
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-amino-2-[[2-[(4-benzoylpiperidine-1-carbonyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoic acid?

The IUPAC name of 6-amino-2-[[2-[(4-benzoylpiperidine-1-carbonyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoic acid (CID 139885070) is 6-amino-2-[[2-[(4-benzoylpiperidine-1-carbonyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoic acid.

What is the SMILES notation for 6-amino-2-[[2-[(4-benzoylpiperidine-1-carbonyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoic acid?

The canonical SMILES for 6-amino-2-[[2-[(4-benzoylpiperidine-1-carbonyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoic acid is NCCCCC(NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)N1CCC(C(=O)c2ccccc2)CC1)C(=O)O.

What is the InChIKey of 6-amino-2-[[2-[(4-benzoylpiperidine-1-carbonyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoic acid?

The InChIKey is ANUJJCYDVBRTSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37N5O5/c31-15-7-6-12-25(29(38)39)33-28(37)26(18-22-19-32-24-11-5-4-10-23(22)24)34-30(40)35-16-13-21(14-17-35)27(36)20-8-2-1-3-9-20/h1-5,8-11,19,21,25-26,32H,6-7,12-18,31H2,(H,33,37)(H,34,40)(H,38,39).

What are the key properties of 6-amino-2-[[2-[(4-benzoylpiperidine-1-carbonyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoic acid?

6-amino-2-[[2-[(4-benzoylpiperidine-1-carbonyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoic acid has a molecular weight of 547.66 g/mol, XLogP of 3.08, 12 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-amino-2-[[2-[(4-benzoylpiperidine-1-carbonyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoic acid is sourced from PubChem (CID 139885070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).