2-[[2-[[6-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]hexanoyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoic acid

C24H35N7O6 — CID 18481312

About 2-[[2-[[6-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]hexanoyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoic acid

2-[[2-[[6-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]hexanoyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoic acid (PubChem CID 18481312) has the molecular formula C24H35N7O6 and a molecular weight of 517.59 g/mol. Its IUPAC name is 2-[[2-[[6-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]hexanoyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoic acid.

Molecular Properties

• Compound Name: 2-[[2-[[6-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]hexanoyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoic acid
• PubChem CID: 18481312
• Molecular Formula: C24H35N7O6
• Molecular Weight: 517.59 g/mol
• Exact Mass: 517.26
• IUPAC Name: 2-[[2-[[6-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]hexanoyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoic acid
• SMILES: NCCCCC(NC(=O)C(N)CCC(N)=O)C(=O)NCC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O
• InChI: InChI=1S/C24H35N7O6/c25-10-4-3-7-18(31-22(34)16(26)8-9-20(27)32)23(35)29-13-21(33)30-19(24(36)37)11-14-12-28-17-6-2-1-5-15(14)17/h1-2,5-6,12,16,18-19,28H,3-4,7-11,13,25-26H2,(H2,27,32)(H,29,35)(H,30,33)(H,31,34)(H,36,37)
• InChIKey: RVNUNVKGSYBXCK-UHFFFAOYSA-N
• XLogP: -1.40
• TPSA: 235.52 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.59
LogP ≤ 5	-1.40
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-[[2-[[6-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]hexanoyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoic acid?

The IUPAC name of 2-[[2-[[6-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]hexanoyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoic acid (CID 18481312) is 2-[[2-[[6-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]hexanoyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoic acid.

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

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

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

The InChIKey is RVNUNVKGSYBXCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35N7O6/c25-10-4-3-7-18(31-22(34)16(26)8-9-20(27)32)23(35)29-13-21(33)30-19(24(36)37)11-14-12-28-17-6-2-1-5-15(14)17/h1-2,5-6,12,16,18-19,28H,3-4,7-11,13,25-26H2,(H2,27,32)(H,29,35)(H,30,33)(H,31,34)(H,36,37).

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

2-[[2-[[6-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]hexanoyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoic acid has a molecular weight of 517.59 g/mol, XLogP of -1.40, 16 rotatable bonds, 8 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[6-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]hexanoyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoic acid is sourced from PubChem (CID 18481312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).