2-[[6-amino-2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]-3-phenylpropanoic acid

C35H42N6O5 — CID 19947458

About 2-[[6-amino-2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]-3-phenylpropanoic acid

2-[[6-amino-2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]-3-phenylpropanoic acid (PubChem CID 19947458) has the molecular formula C35H42N6O5 and a molecular weight of 626.76 g/mol. Its IUPAC name is 2-[[6-amino-2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]-3-phenylpropanoic acid.

Molecular Properties

• Compound Name: 2-[[6-amino-2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]-3-phenylpropanoic acid
• PubChem CID: 19947458
• Molecular Formula: C35H42N6O5
• Molecular Weight: 626.76 g/mol
• Exact Mass: 626.32
• IUPAC Name: 2-[[6-amino-2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]-3-phenylpropanoic acid
• SMILES: NCCCCC(NC(=O)C(Cc1ccccc1)NC(=O)C(N)Cc1c[nH]c2ccccc12)C(=O)NC(Cc1ccccc1)C(=O)O
• InChI: InChI=1S/C35H42N6O5/c36-18-10-9-17-29(33(43)41-31(35(45)46)20-24-13-5-2-6-14-24)39-34(44)30(19-23-11-3-1-4-12-23)40-32(42)27(37)21-25-22-38-28-16-8-7-15-26(25)28/h1-8,11-16,22,27,29-31,38H,9-10,17-21,36-37H2,(H,39,44)(H,40,42)(H,41,43)(H,45,46)
• InChIKey: RTNWFPFEGAXROP-UHFFFAOYSA-N
• XLogP: 2.19
• TPSA: 192.43 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 6
• Rotatable Bonds: 17
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	626.76
LogP ≤ 5	2.19
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-[[6-amino-2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]-3-phenylpropanoic acid?

The IUPAC name of 2-[[6-amino-2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]-3-phenylpropanoic acid (CID 19947458) is 2-[[6-amino-2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]-3-phenylpropanoic acid.

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

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

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

The InChIKey is RTNWFPFEGAXROP-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H42N6O5/c36-18-10-9-17-29(33(43)41-31(35(45)46)20-24-13-5-2-6-14-24)39-34(44)30(19-23-11-3-1-4-12-23)40-32(42)27(37)21-25-22-38-28-16-8-7-15-26(25)28/h1-8,11-16,22,27,29-31,38H,9-10,17-21,36-37H2,(H,39,44)(H,40,42)(H,41,43)(H,45,46).

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

2-[[6-amino-2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]-3-phenylpropanoic acid has a molecular weight of 626.76 g/mol, XLogP of 2.19, 17 rotatable bonds, 7 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[6-amino-2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 19947458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).