4-[[6-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]hexanoyl]amino]-5-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-5-oxopentanoic acid

C27H39N7O8 — CID 18481272

About 4-[[6-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]hexanoyl]amino]-5-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-5-oxopentanoic acid

4-[[6-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]hexanoyl]amino]-5-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-5-oxopentanoic acid (PubChem CID 18481272) has the molecular formula C27H39N7O8 and a molecular weight of 589.65 g/mol. Its IUPAC name is 4-[[6-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]hexanoyl]amino]-5-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 4-[[6-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]hexanoyl]amino]-5-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-5-oxopentanoic acid
• PubChem CID: 18481272
• Molecular Formula: C27H39N7O8
• Molecular Weight: 589.65 g/mol
• Exact Mass: 589.29
• IUPAC Name: 4-[[6-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]hexanoyl]amino]-5-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-5-oxopentanoic acid
• SMILES: NCCCCC(NC(=O)C(N)CCC(N)=O)C(=O)NC(CCC(=O)O)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O
• InChI: InChI=1S/C27H39N7O8/c28-12-4-3-7-19(32-24(38)17(29)8-10-22(30)35)25(39)33-20(9-11-23(36)37)26(40)34-21(27(41)42)13-15-14-31-18-6-2-1-5-16(15)18/h1-2,5-6,14,17,19-21,31H,3-4,7-13,28-29H2,(H2,30,35)(H,32,38)(H,33,39)(H,34,40)(H,36,37)(H,41,42)
• InChIKey: BMEACYWUQMCDPW-UHFFFAOYSA-N
• XLogP: -1.16
• TPSA: 272.82 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	589.65
LogP ≤ 5	-1.16
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 4-[[6-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]hexanoyl]amino]-5-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-5-oxopentanoic acid?

The IUPAC name of 4-[[6-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]hexanoyl]amino]-5-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-5-oxopentanoic acid (CID 18481272) is 4-[[6-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]hexanoyl]amino]-5-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-5-oxopentanoic acid.

What is the SMILES notation for 4-[[6-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]hexanoyl]amino]-5-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-5-oxopentanoic acid?

The canonical SMILES for 4-[[6-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]hexanoyl]amino]-5-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-5-oxopentanoic acid is NCCCCC(NC(=O)C(N)CCC(N)=O)C(=O)NC(CCC(=O)O)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O.

What is the InChIKey of 4-[[6-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]hexanoyl]amino]-5-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-5-oxopentanoic acid?

The InChIKey is BMEACYWUQMCDPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H39N7O8/c28-12-4-3-7-19(32-24(38)17(29)8-10-22(30)35)25(39)33-20(9-11-23(36)37)26(40)34-21(27(41)42)13-15-14-31-18-6-2-1-5-16(15)18/h1-2,5-6,14,17,19-21,31H,3-4,7-13,28-29H2,(H2,30,35)(H,32,38)(H,33,39)(H,34,40)(H,36,37)(H,41,42).

What are the key properties of 4-[[6-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]hexanoyl]amino]-5-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-5-oxopentanoic acid?

4-[[6-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]hexanoyl]amino]-5-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-5-oxopentanoic acid has a molecular weight of 589.65 g/mol, XLogP of -1.16, 19 rotatable bonds, 9 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[6-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]hexanoyl]amino]-5-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 18481272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).