6-amino-2-[[2-[[4-carboxy-2-[(2,5-diamino-5-oxopentanoyl)amino]butanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoic acid

C27H39N7O8 — CID 18479113

About 6-amino-2-[[2-[[4-carboxy-2-[(2,5-diamino-5-oxopentanoyl)amino]butanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoic acid

6-amino-2-[[2-[[4-carboxy-2-[(2,5-diamino-5-oxopentanoyl)amino]butanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoic acid (PubChem CID 18479113) has the molecular formula C27H39N7O8 and a molecular weight of 589.65 g/mol. Its IUPAC name is 6-amino-2-[[2-[[4-carboxy-2-[(2,5-diamino-5-oxopentanoyl)amino]butanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoic acid.

Molecular Properties

• Compound Name: 6-amino-2-[[2-[[4-carboxy-2-[(2,5-diamino-5-oxopentanoyl)amino]butanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoic acid
• PubChem CID: 18479113
• Molecular Formula: C27H39N7O8
• Molecular Weight: 589.65 g/mol
• Exact Mass: 589.29
• IUPAC Name: 6-amino-2-[[2-[[4-carboxy-2-[(2,5-diamino-5-oxopentanoyl)amino]butanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoic acid
• SMILES: NCCCCC(NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(CCC(=O)O)NC(=O)C(N)CCC(N)=O)C(=O)O
• InChI: InChI=1S/C27H39N7O8/c28-12-4-3-7-20(27(41)42)33-26(40)21(13-15-14-31-18-6-2-1-5-16(15)18)34-25(39)19(9-11-23(36)37)32-24(38)17(29)8-10-22(30)35/h1-2,5-6,14,17,19-21,31H,3-4,7-13,28-29H2,(H2,30,35)(H,32,38)(H,33,40)(H,34,39)(H,36,37)(H,41,42)
• InChIKey: NURGGZMGWUBXLF-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 6-amino-2-[[2-[[4-carboxy-2-[(2,5-diamino-5-oxopentanoyl)amino]butanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoic acid?

The IUPAC name of 6-amino-2-[[2-[[4-carboxy-2-[(2,5-diamino-5-oxopentanoyl)amino]butanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoic acid (CID 18479113) is 6-amino-2-[[2-[[4-carboxy-2-[(2,5-diamino-5-oxopentanoyl)amino]butanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoic acid.

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

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

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

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

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

6-amino-2-[[2-[[4-carboxy-2-[(2,5-diamino-5-oxopentanoyl)amino]butanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoic 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 6-amino-2-[[2-[[4-carboxy-2-[(2,5-diamino-5-oxopentanoyl)amino]butanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoic acid is sourced from PubChem (CID 18479113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).