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

C27H41N7O7 — CID 19943477

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

6-amino-2-[[6-amino-2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-carboxypropanoyl]amino]hexanoyl]amino]hexanoic acid (PubChem CID 19943477) has the molecular formula C27H41N7O7 and a molecular weight of 575.67 g/mol. Its IUPAC name is 6-amino-2-[[6-amino-2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-carboxypropanoyl]amino]hexanoyl]amino]hexanoic acid.

Molecular Properties

• Compound Name: 6-amino-2-[[6-amino-2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-carboxypropanoyl]amino]hexanoyl]amino]hexanoic acid
• PubChem CID: 19943477
• Molecular Formula: C27H41N7O7
• Molecular Weight: 575.67 g/mol
• Exact Mass: 575.31
• IUPAC Name: 6-amino-2-[[6-amino-2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-carboxypropanoyl]amino]hexanoyl]amino]hexanoic acid
• SMILES: NCCCCC(NC(=O)C(CCCCN)NC(=O)C(CC(=O)O)NC(=O)C(N)Cc1c[nH]c2ccccc12)C(=O)O
• InChI: InChI=1S/C27H41N7O7/c28-11-5-3-9-20(25(38)33-21(27(40)41)10-4-6-12-29)32-26(39)22(14-23(35)36)34-24(37)18(30)13-16-15-31-19-8-2-1-7-17(16)19/h1-2,7-8,15,18,20-22,31H,3-6,9-14,28-30H2,(H,32,39)(H,33,38)(H,34,37)(H,35,36)(H,40,41)
• InChIKey: JCPNJENBHLAGBZ-UHFFFAOYSA-N
• XLogP: -0.69
• TPSA: 255.75 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 8
• Rotatable Bonds: 19
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.67
LogP ≤ 5	-0.69
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-[[6-amino-2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-carboxypropanoyl]amino]hexanoyl]amino]hexanoic acid?

The IUPAC name of 6-amino-2-[[6-amino-2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-carboxypropanoyl]amino]hexanoyl]amino]hexanoic acid (CID 19943477) is 6-amino-2-[[6-amino-2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-carboxypropanoyl]amino]hexanoyl]amino]hexanoic acid.

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

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

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

The InChIKey is JCPNJENBHLAGBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H41N7O7/c28-11-5-3-9-20(25(38)33-21(27(40)41)10-4-6-12-29)32-26(39)22(14-23(35)36)34-24(37)18(30)13-16-15-31-19-8-2-1-7-17(16)19/h1-2,7-8,15,18,20-22,31H,3-6,9-14,28-30H2,(H,32,39)(H,33,38)(H,34,37)(H,35,36)(H,40,41).

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

6-amino-2-[[6-amino-2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-carboxypropanoyl]amino]hexanoyl]amino]hexanoic acid has a molecular weight of 575.67 g/mol, XLogP of -0.69, 19 rotatable bonds, 9 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-amino-2-[[6-amino-2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-carboxypropanoyl]amino]hexanoyl]amino]hexanoic acid is sourced from PubChem (CID 19943477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).