5-amino-2-[[5-amino-2-[[6-amino-2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoic acid

C27H40N8O7 — CID 19946560

About 5-amino-2-[[5-amino-2-[[6-amino-2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoic acid

5-amino-2-[[5-amino-2-[[6-amino-2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoic acid (PubChem CID 19946560) has the molecular formula C27H40N8O7 and a molecular weight of 588.67 g/mol. Its IUPAC name is 5-amino-2-[[5-amino-2-[[6-amino-2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 5-amino-2-[[5-amino-2-[[6-amino-2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoic acid
• PubChem CID: 19946560
• Molecular Formula: C27H40N8O7
• Molecular Weight: 588.67 g/mol
• Exact Mass: 588.30
• IUPAC Name: 5-amino-2-[[5-amino-2-[[6-amino-2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoic acid
• SMILES: NCCCCC(NC(=O)C(N)Cc1c[nH]c2ccccc12)C(=O)NC(CCC(N)=O)C(=O)NC(CCC(N)=O)C(=O)O
• InChI: InChI=1S/C27H40N8O7/c28-12-4-3-7-19(33-24(38)17(29)13-15-14-32-18-6-2-1-5-16(15)18)25(39)34-20(8-10-22(30)36)26(40)35-21(27(41)42)9-11-23(31)37/h1-2,5-6,14,17,19-21,32H,3-4,7-13,28-29H2,(H2,30,36)(H2,31,37)(H,33,38)(H,34,39)(H,35,40)(H,41,42)
• InChIKey: LRUNTTQMMWOOFH-UHFFFAOYSA-N
• XLogP: -1.76
• TPSA: 278.61 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 8
• Rotatable Bonds: 19
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.67
LogP ≤ 5	-1.76
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 5-amino-2-[[5-amino-2-[[6-amino-2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoic acid?

The IUPAC name of 5-amino-2-[[5-amino-2-[[6-amino-2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoic acid (CID 19946560) is 5-amino-2-[[5-amino-2-[[6-amino-2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoic acid.

What is the SMILES notation for 5-amino-2-[[5-amino-2-[[6-amino-2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoic acid?

The canonical SMILES for 5-amino-2-[[5-amino-2-[[6-amino-2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoic acid is NCCCCC(NC(=O)C(N)Cc1c[nH]c2ccccc12)C(=O)NC(CCC(N)=O)C(=O)NC(CCC(N)=O)C(=O)O.

What is the InChIKey of 5-amino-2-[[5-amino-2-[[6-amino-2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoic acid?

The InChIKey is LRUNTTQMMWOOFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H40N8O7/c28-12-4-3-7-19(33-24(38)17(29)13-15-14-32-18-6-2-1-5-16(15)18)25(39)34-20(8-10-22(30)36)26(40)35-21(27(41)42)9-11-23(31)37/h1-2,5-6,14,17,19-21,32H,3-4,7-13,28-29H2,(H2,30,36)(H2,31,37)(H,33,38)(H,34,39)(H,35,40)(H,41,42).

What are the key properties of 5-amino-2-[[5-amino-2-[[6-amino-2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoic acid?

5-amino-2-[[5-amino-2-[[6-amino-2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoic acid has a molecular weight of 588.67 g/mol, XLogP of -1.76, 19 rotatable bonds, 9 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-amino-2-[[5-amino-2-[[6-amino-2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 19946560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).