2-[[6-amino-2-[[4-amino-2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoyl]amino]hexanoyl]amino]-3-phenylpropanoic acid

C30H39N7O6 — CID 19943079

About 2-[[6-amino-2-[[4-amino-2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoyl]amino]hexanoyl]amino]-3-phenylpropanoic acid

2-[[6-amino-2-[[4-amino-2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoyl]amino]hexanoyl]amino]-3-phenylpropanoic acid (PubChem CID 19943079) has the molecular formula C30H39N7O6 and a molecular weight of 593.69 g/mol. Its IUPAC name is 2-[[6-amino-2-[[4-amino-2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoyl]amino]hexanoyl]amino]-3-phenylpropanoic acid.

Molecular Properties

• Compound Name: 2-[[6-amino-2-[[4-amino-2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoyl]amino]hexanoyl]amino]-3-phenylpropanoic acid
• PubChem CID: 19943079
• Molecular Formula: C30H39N7O6
• Molecular Weight: 593.69 g/mol
• Exact Mass: 593.30
• IUPAC Name: 2-[[6-amino-2-[[4-amino-2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoyl]amino]hexanoyl]amino]-3-phenylpropanoic acid
• SMILES: NCCCCC(NC(=O)C(CC(N)=O)NC(=O)C(N)Cc1c[nH]c2ccccc12)C(=O)NC(Cc1ccccc1)C(=O)O
• InChI: InChI=1S/C30H39N7O6/c31-13-7-6-12-23(28(40)37-25(30(42)43)14-18-8-2-1-3-9-18)35-29(41)24(16-26(33)38)36-27(39)21(32)15-19-17-34-22-11-5-4-10-20(19)22/h1-5,8-11,17,21,23-25,34H,6-7,12-16,31-32H2,(H2,33,38)(H,35,41)(H,36,39)(H,37,40)(H,42,43)
• InChIKey: GQAPWYFYXXTYBP-UHFFFAOYSA-N
• XLogP: -0.18
• TPSA: 235.52 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 7
• Rotatable Bonds: 17
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	593.69
LogP ≤ 5	-0.18
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-[[6-amino-2-[[4-amino-2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoyl]amino]hexanoyl]amino]-3-phenylpropanoic acid?

The IUPAC name of 2-[[6-amino-2-[[4-amino-2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoyl]amino]hexanoyl]amino]-3-phenylpropanoic acid (CID 19943079) is 2-[[6-amino-2-[[4-amino-2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoyl]amino]hexanoyl]amino]-3-phenylpropanoic acid.

What is the SMILES notation for 2-[[6-amino-2-[[4-amino-2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoyl]amino]hexanoyl]amino]-3-phenylpropanoic acid?

The canonical SMILES for 2-[[6-amino-2-[[4-amino-2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoyl]amino]hexanoyl]amino]-3-phenylpropanoic acid is NCCCCC(NC(=O)C(CC(N)=O)NC(=O)C(N)Cc1c[nH]c2ccccc12)C(=O)NC(Cc1ccccc1)C(=O)O.

What is the InChIKey of 2-[[6-amino-2-[[4-amino-2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoyl]amino]hexanoyl]amino]-3-phenylpropanoic acid?

The InChIKey is GQAPWYFYXXTYBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39N7O6/c31-13-7-6-12-23(28(40)37-25(30(42)43)14-18-8-2-1-3-9-18)35-29(41)24(16-26(33)38)36-27(39)21(32)15-19-17-34-22-11-5-4-10-20(19)22/h1-5,8-11,17,21,23-25,34H,6-7,12-16,31-32H2,(H2,33,38)(H,35,41)(H,36,39)(H,37,40)(H,42,43).

What are the key properties of 2-[[6-amino-2-[[4-amino-2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoyl]amino]hexanoyl]amino]-3-phenylpropanoic acid?

2-[[6-amino-2-[[4-amino-2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoyl]amino]hexanoyl]amino]-3-phenylpropanoic acid has a molecular weight of 593.69 g/mol, XLogP of -0.18, 17 rotatable bonds, 8 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[6-amino-2-[[4-amino-2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoyl]amino]hexanoyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 19943079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).