6-amino-2-[[6-amino-2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoyl]amino]hexanoic acid

C29H43N9O5 — CID 19945472

About 6-amino-2-[[6-amino-2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoyl]amino]hexanoic acid

6-amino-2-[[6-amino-2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoyl]amino]hexanoic acid (PubChem CID 19945472) has the molecular formula C29H43N9O5 and a molecular weight of 597.72 g/mol. Its IUPAC name is 6-amino-2-[[6-amino-2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]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-(1H-imidazol-5-yl)propanoyl]amino]hexanoyl]amino]hexanoic acid
• PubChem CID: 19945472
• Molecular Formula: C29H43N9O5
• Molecular Weight: 597.72 g/mol
• Exact Mass: 597.34
• IUPAC Name: 6-amino-2-[[6-amino-2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoyl]amino]hexanoic acid
• SMILES: NCCCCC(NC(=O)C(CCCCN)NC(=O)C(Cc1cnc[nH]1)NC(=O)C(N)Cc1c[nH]c2ccccc12)C(=O)O
• InChI: InChI=1S/C29H43N9O5/c30-11-5-3-9-23(27(40)37-24(29(42)43)10-4-6-12-31)36-28(41)25(14-19-16-33-17-35-19)38-26(39)21(32)13-18-15-34-22-8-2-1-7-20(18)22/h1-2,7-8,15-17,21,23-25,34H,3-6,9-14,30-32H2,(H,33,35)(H,36,41)(H,37,40)(H,38,39)(H,42,43)
• InChIKey: VTPBRUNONOLSNO-UHFFFAOYSA-N
• XLogP: -0.20
• TPSA: 247.13 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 8
• Rotatable Bonds: 19
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.72
LogP ≤ 5	-0.20
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-(1H-imidazol-5-yl)propanoyl]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-(1H-imidazol-5-yl)propanoyl]amino]hexanoyl]amino]hexanoic acid (CID 19945472) is 6-amino-2-[[6-amino-2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]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-(1H-imidazol-5-yl)propanoyl]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-(1H-imidazol-5-yl)propanoyl]amino]hexanoyl]amino]hexanoic acid is NCCCCC(NC(=O)C(CCCCN)NC(=O)C(Cc1cnc[nH]1)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-(1H-imidazol-5-yl)propanoyl]amino]hexanoyl]amino]hexanoic acid?

The InChIKey is VTPBRUNONOLSNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H43N9O5/c30-11-5-3-9-23(27(40)37-24(29(42)43)10-4-6-12-31)36-28(41)25(14-19-16-33-17-35-19)38-26(39)21(32)13-18-15-34-22-8-2-1-7-20(18)22/h1-2,7-8,15-17,21,23-25,34H,3-6,9-14,30-32H2,(H,33,35)(H,36,41)(H,37,40)(H,38,39)(H,42,43).

What are the key properties of 6-amino-2-[[6-amino-2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoyl]amino]hexanoic acid?

6-amino-2-[[6-amino-2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoyl]amino]hexanoic acid has a molecular weight of 597.72 g/mol, XLogP of -0.20, 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-(1H-imidazol-5-yl)propanoyl]amino]hexanoyl]amino]hexanoic acid is sourced from PubChem (CID 19945472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).