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

C31H40N6O7 — CID 19946698

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

2-[[2-[[6-amino-2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-3-phenylpropanoyl]amino]pentanedioic acid (PubChem CID 19946698) has the molecular formula C31H40N6O7 and a molecular weight of 608.70 g/mol. Its IUPAC name is 2-[[2-[[6-amino-2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-3-phenylpropanoyl]amino]pentanedioic acid.

Molecular Properties

• Compound Name: 2-[[2-[[6-amino-2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-3-phenylpropanoyl]amino]pentanedioic acid
• PubChem CID: 19946698
• Molecular Formula: C31H40N6O7
• Molecular Weight: 608.70 g/mol
• Exact Mass: 608.30
• IUPAC Name: 2-[[2-[[6-amino-2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-3-phenylpropanoyl]amino]pentanedioic acid
• SMILES: NCCCCC(NC(=O)C(N)Cc1c[nH]c2ccccc12)C(=O)NC(Cc1ccccc1)C(=O)NC(CCC(=O)O)C(=O)O
• InChI: InChI=1S/C31H40N6O7/c32-15-7-6-12-24(35-28(40)22(33)17-20-18-34-23-11-5-4-10-21(20)23)29(41)37-26(16-19-8-2-1-3-9-19)30(42)36-25(31(43)44)13-14-27(38)39/h1-5,8-11,18,22,24-26,34H,6-7,12-17,32-33H2,(H,35,40)(H,36,42)(H,37,41)(H,38,39)(H,43,44)
• InChIKey: GTKJNLQCTPAQRC-UHFFFAOYSA-N
• XLogP: 0.81
• TPSA: 229.73 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 7
• Rotatable Bonds: 18
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	608.70
LogP ≤ 5	0.81
H-Bond Donors ≤ 5	8
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 2-[[2-[[6-amino-2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-3-phenylpropanoyl]amino]pentanedioic acid?

The IUPAC name of 2-[[2-[[6-amino-2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-3-phenylpropanoyl]amino]pentanedioic acid (CID 19946698) is 2-[[2-[[6-amino-2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-3-phenylpropanoyl]amino]pentanedioic acid.

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

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

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

The InChIKey is GTKJNLQCTPAQRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40N6O7/c32-15-7-6-12-24(35-28(40)22(33)17-20-18-34-23-11-5-4-10-21(20)23)29(41)37-26(16-19-8-2-1-3-9-19)30(42)36-25(31(43)44)13-14-27(38)39/h1-5,8-11,18,22,24-26,34H,6-7,12-17,32-33H2,(H,35,40)(H,36,42)(H,37,41)(H,38,39)(H,43,44).

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

2-[[2-[[6-amino-2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-3-phenylpropanoyl]amino]pentanedioic acid has a molecular weight of 608.70 g/mol, XLogP of 0.81, 18 rotatable bonds, 8 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[6-amino-2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-3-phenylpropanoyl]amino]pentanedioic acid is sourced from PubChem (CID 19946698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).