2-[[2-[[2-(2,6-diaminohexanoylamino)-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetic acid

C28H36N6O5 — CID 18307796

About 2-[[2-[[2-(2,6-diaminohexanoylamino)-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetic acid

2-[[2-[[2-(2,6-diaminohexanoylamino)-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetic acid (PubChem CID 18307796) has the molecular formula C28H36N6O5 and a molecular weight of 536.63 g/mol. Its IUPAC name is 2-[[2-[[2-(2,6-diaminohexanoylamino)-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[[2-[[2-(2,6-diaminohexanoylamino)-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetic acid
• PubChem CID: 18307796
• Molecular Formula: C28H36N6O5
• Molecular Weight: 536.63 g/mol
• Exact Mass: 536.27
• IUPAC Name: 2-[[2-[[2-(2,6-diaminohexanoylamino)-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetic acid
• SMILES: NCCCCC(N)C(=O)NC(Cc1ccccc1)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NCC(=O)O
• InChI: InChI=1S/C28H36N6O5/c29-13-7-6-11-21(30)26(37)33-23(14-18-8-2-1-3-9-18)28(39)34-24(27(38)32-17-25(35)36)15-19-16-31-22-12-5-4-10-20(19)22/h1-5,8-10,12,16,21,23-24,31H,6-7,11,13-15,17,29-30H2,(H,32,38)(H,33,37)(H,34,39)(H,35,36)
• InChIKey: GVBGYCSMYIWKTP-UHFFFAOYSA-N
• XLogP: 0.58
• TPSA: 192.43 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.63
LogP ≤ 5	0.58
H-Bond Donors ≤ 5	7
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 2-[[2-[[2-(2,6-diaminohexanoylamino)-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetic acid?

The IUPAC name of 2-[[2-[[2-(2,6-diaminohexanoylamino)-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetic acid (CID 18307796) is 2-[[2-[[2-(2,6-diaminohexanoylamino)-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetic acid.

What is the SMILES notation for 2-[[2-[[2-(2,6-diaminohexanoylamino)-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetic acid?

The canonical SMILES for 2-[[2-[[2-(2,6-diaminohexanoylamino)-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetic acid is NCCCCC(N)C(=O)NC(Cc1ccccc1)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NCC(=O)O.

What is the InChIKey of 2-[[2-[[2-(2,6-diaminohexanoylamino)-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetic acid?

The InChIKey is GVBGYCSMYIWKTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N6O5/c29-13-7-6-11-21(30)26(37)33-23(14-18-8-2-1-3-9-18)28(39)34-24(27(38)32-17-25(35)36)15-19-16-31-22-12-5-4-10-20(19)22/h1-5,8-10,12,16,21,23-24,31H,6-7,11,13-15,17,29-30H2,(H,32,38)(H,33,37)(H,34,39)(H,35,36).

What are the key properties of 2-[[2-[[2-(2,6-diaminohexanoylamino)-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetic acid?

2-[[2-[[2-(2,6-diaminohexanoylamino)-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetic acid has a molecular weight of 536.63 g/mol, XLogP of 0.58, 15 rotatable bonds, 7 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[2-(2,6-diaminohexanoylamino)-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetic acid is sourced from PubChem (CID 18307796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).