2-[[4-amino-2-[[6-amino-2-(2,6-diaminohexanoylamino)hexanoyl]amino]-4-oxobutanoyl]amino]-3-(1H-indol-3-yl)propanoic acid

C27H42N8O6 — CID 18306719

About 2-[[4-amino-2-[[6-amino-2-(2,6-diaminohexanoylamino)hexanoyl]amino]-4-oxobutanoyl]amino]-3-(1H-indol-3-yl)propanoic acid

2-[[4-amino-2-[[6-amino-2-(2,6-diaminohexanoylamino)hexanoyl]amino]-4-oxobutanoyl]amino]-3-(1H-indol-3-yl)propanoic acid (PubChem CID 18306719) has the molecular formula C27H42N8O6 and a molecular weight of 574.68 g/mol. Its IUPAC name is 2-[[4-amino-2-[[6-amino-2-(2,6-diaminohexanoylamino)hexanoyl]amino]-4-oxobutanoyl]amino]-3-(1H-indol-3-yl)propanoic acid.

Molecular Properties

• Compound Name: 2-[[4-amino-2-[[6-amino-2-(2,6-diaminohexanoylamino)hexanoyl]amino]-4-oxobutanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
• PubChem CID: 18306719
• Molecular Formula: C27H42N8O6
• Molecular Weight: 574.68 g/mol
• Exact Mass: 574.32
• IUPAC Name: 2-[[4-amino-2-[[6-amino-2-(2,6-diaminohexanoylamino)hexanoyl]amino]-4-oxobutanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
• SMILES: NCCCCC(N)C(=O)NC(CCCCN)C(=O)NC(CC(N)=O)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O
• InChI: InChI=1S/C27H42N8O6/c28-11-5-3-8-18(30)24(37)33-20(10-4-6-12-29)25(38)34-21(14-23(31)36)26(39)35-22(27(40)41)13-16-15-32-19-9-2-1-7-17(16)19/h1-2,7,9,15,18,20-22,32H,3-6,8,10-14,28-30H2,(H2,31,36)(H,33,37)(H,34,38)(H,35,39)(H,40,41)
• InChIKey: YMWGJMANHFPTTD-UHFFFAOYSA-N
• XLogP: -1.29
• TPSA: 261.54 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 8
• Rotatable Bonds: 19
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.68
LogP ≤ 5	-1.29
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[4-amino-2-[[6-amino-2-(2,6-diaminohexanoylamino)hexanoyl]amino]-4-oxobutanoyl]amino]-3-(1H-indol-3-yl)propanoic acid?

The IUPAC name of 2-[[4-amino-2-[[6-amino-2-(2,6-diaminohexanoylamino)hexanoyl]amino]-4-oxobutanoyl]amino]-3-(1H-indol-3-yl)propanoic acid (CID 18306719) is 2-[[4-amino-2-[[6-amino-2-(2,6-diaminohexanoylamino)hexanoyl]amino]-4-oxobutanoyl]amino]-3-(1H-indol-3-yl)propanoic acid.

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

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

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

The InChIKey is YMWGJMANHFPTTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H42N8O6/c28-11-5-3-8-18(30)24(37)33-20(10-4-6-12-29)25(38)34-21(14-23(31)36)26(39)35-22(27(40)41)13-16-15-32-19-9-2-1-7-17(16)19/h1-2,7,9,15,18,20-22,32H,3-6,8,10-14,28-30H2,(H2,31,36)(H,33,37)(H,34,38)(H,35,39)(H,40,41).

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

2-[[4-amino-2-[[6-amino-2-(2,6-diaminohexanoylamino)hexanoyl]amino]-4-oxobutanoyl]amino]-3-(1H-indol-3-yl)propanoic acid has a molecular weight of 574.68 g/mol, XLogP of -1.29, 19 rotatable bonds, 9 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-amino-2-[[6-amino-2-(2,6-diaminohexanoylamino)hexanoyl]amino]-4-oxobutanoyl]amino]-3-(1H-indol-3-yl)propanoic acid is sourced from PubChem (CID 18306719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).