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

C29H47N7O5 — CID 19946662

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

2-[[6-amino-2-[[6-amino-2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]hexanoyl]amino]-3-methylpentanoic acid (PubChem CID 19946662) has the molecular formula C29H47N7O5 and a molecular weight of 573.74 g/mol. Its IUPAC name is 2-[[6-amino-2-[[6-amino-2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]hexanoyl]amino]-3-methylpentanoic acid.

Molecular Properties

• Compound Name: 2-[[6-amino-2-[[6-amino-2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]hexanoyl]amino]-3-methylpentanoic acid
• PubChem CID: 19946662
• Molecular Formula: C29H47N7O5
• Molecular Weight: 573.74 g/mol
• Exact Mass: 573.36
• IUPAC Name: 2-[[6-amino-2-[[6-amino-2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]hexanoyl]amino]-3-methylpentanoic acid
• SMILES: CCC(C)C(NC(=O)C(CCCCN)NC(=O)C(CCCCN)NC(=O)C(N)Cc1c[nH]c2ccccc12)C(=O)O
• InChI: InChI=1S/C29H47N7O5/c1-3-18(2)25(29(40)41)36-28(39)24(13-7-9-15-31)35-27(38)23(12-6-8-14-30)34-26(37)21(32)16-19-17-33-22-11-5-4-10-20(19)22/h4-5,10-11,17-18,21,23-25,33H,3,6-9,12-16,30-32H2,1-2H3,(H,34,37)(H,35,38)(H,36,39)(H,40,41)
• InChIKey: YCQHTLGZPOKBBC-UHFFFAOYSA-N
• XLogP: 0.88
• TPSA: 218.45 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 7
• Rotatable Bonds: 19
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.74
LogP ≤ 5	0.88
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-[[6-amino-2-[[6-amino-2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]hexanoyl]amino]-3-methylpentanoic acid?

The IUPAC name of 2-[[6-amino-2-[[6-amino-2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]hexanoyl]amino]-3-methylpentanoic acid (CID 19946662) is 2-[[6-amino-2-[[6-amino-2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]hexanoyl]amino]-3-methylpentanoic acid.

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

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

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

The InChIKey is YCQHTLGZPOKBBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H47N7O5/c1-3-18(2)25(29(40)41)36-28(39)24(13-7-9-15-31)35-27(38)23(12-6-8-14-30)34-26(37)21(32)16-19-17-33-22-11-5-4-10-20(19)22/h4-5,10-11,17-18,21,23-25,33H,3,6-9,12-16,30-32H2,1-2H3,(H,34,37)(H,35,38)(H,36,39)(H,40,41).

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

2-[[6-amino-2-[[6-amino-2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]hexanoyl]amino]-3-methylpentanoic acid has a molecular weight of 573.74 g/mol, XLogP of 0.88, 19 rotatable bonds, 8 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[6-amino-2-[[6-amino-2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]hexanoyl]amino]-3-methylpentanoic acid is sourced from PubChem (CID 19946662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).