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

C31H39N7O6 — CID 19949056

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

2-[[6-amino-2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-3-hydroxypropanoic acid (PubChem CID 19949056) has the molecular formula C31H39N7O6 and a molecular weight of 605.70 g/mol. Its IUPAC name is 2-[[6-amino-2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-3-hydroxypropanoic acid.

Molecular Properties

• Compound Name: 2-[[6-amino-2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-3-hydroxypropanoic acid
• PubChem CID: 19949056
• Molecular Formula: C31H39N7O6
• Molecular Weight: 605.70 g/mol
• Exact Mass: 605.30
• IUPAC Name: 2-[[6-amino-2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-3-hydroxypropanoic acid
• SMILES: NCCCCC(NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(N)Cc1c[nH]c2ccccc12)C(=O)NC(CO)C(=O)O
• InChI: InChI=1S/C31H39N7O6/c32-12-6-5-11-25(29(41)38-27(17-39)31(43)44)36-30(42)26(14-19-16-35-24-10-4-2-8-21(19)24)37-28(40)22(33)13-18-15-34-23-9-3-1-7-20(18)23/h1-4,7-10,15-16,22,25-27,34-35,39H,5-6,11-14,17,32-33H2,(H,36,42)(H,37,40)(H,38,41)(H,43,44)
• InChIKey: GNTPTYZTEXXDOL-UHFFFAOYSA-N
• XLogP: 0.42
• TPSA: 228.45 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	605.70
LogP ≤ 5	0.42
H-Bond Donors ≤ 5	9
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-[[6-amino-2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-3-hydroxypropanoic acid?

The IUPAC name of 2-[[6-amino-2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-3-hydroxypropanoic acid (CID 19949056) is 2-[[6-amino-2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-3-hydroxypropanoic acid.

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

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

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

The InChIKey is GNTPTYZTEXXDOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39N7O6/c32-12-6-5-11-25(29(41)38-27(17-39)31(43)44)36-30(42)26(14-19-16-35-24-10-4-2-8-21(19)24)37-28(40)22(33)13-18-15-34-23-9-3-1-7-20(18)23/h1-4,7-10,15-16,22,25-27,34-35,39H,5-6,11-14,17,32-33H2,(H,36,42)(H,37,40)(H,38,41)(H,43,44).

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

2-[[6-amino-2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-3-hydroxypropanoic acid has a molecular weight of 605.70 g/mol, XLogP of 0.42, 16 rotatable bonds, 9 hydrogen bond donors, and 7 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-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-3-hydroxypropanoic acid is sourced from PubChem (CID 19949056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).