2-[[4-amino-2-[[6-amino-2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-4-oxobutanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid

C27H37N9O6 — CID 19946482

About 2-[[4-amino-2-[[6-amino-2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-4-oxobutanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid

2-[[4-amino-2-[[6-amino-2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-4-oxobutanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid (PubChem CID 19946482) has the molecular formula C27H37N9O6 and a molecular weight of 583.65 g/mol. Its IUPAC name is 2-[[4-amino-2-[[6-amino-2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-4-oxobutanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid.

Molecular Properties

• Compound Name: 2-[[4-amino-2-[[6-amino-2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-4-oxobutanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
• PubChem CID: 19946482
• Molecular Formula: C27H37N9O6
• Molecular Weight: 583.65 g/mol
• Exact Mass: 583.29
• IUPAC Name: 2-[[4-amino-2-[[6-amino-2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-4-oxobutanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
• SMILES: NCCCCC(NC(=O)C(N)Cc1c[nH]c2ccccc12)C(=O)NC(CC(N)=O)C(=O)NC(Cc1cnc[nH]1)C(=O)O
• InChI: InChI=1S/C27H37N9O6/c28-8-4-3-7-20(34-24(38)18(29)9-15-12-32-19-6-2-1-5-17(15)19)25(39)35-21(11-23(30)37)26(40)36-22(27(41)42)10-16-13-31-14-33-16/h1-2,5-6,12-14,18,20-22,32H,3-4,7-11,28-29H2,(H2,30,37)(H,31,33)(H,34,38)(H,35,39)(H,36,40)(H,41,42)
• InChIKey: QAIWDHCTBUETMV-UHFFFAOYSA-N
• XLogP: -1.45
• TPSA: 264.20 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.65
LogP ≤ 5	-1.45
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 2-[[4-amino-2-[[6-amino-2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-4-oxobutanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid?

The IUPAC name of 2-[[4-amino-2-[[6-amino-2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-4-oxobutanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid (CID 19946482) is 2-[[4-amino-2-[[6-amino-2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-4-oxobutanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid.

What is the SMILES notation for 2-[[4-amino-2-[[6-amino-2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-4-oxobutanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid?

The canonical SMILES for 2-[[4-amino-2-[[6-amino-2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-4-oxobutanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid is NCCCCC(NC(=O)C(N)Cc1c[nH]c2ccccc12)C(=O)NC(CC(N)=O)C(=O)NC(Cc1cnc[nH]1)C(=O)O.

What is the InChIKey of 2-[[4-amino-2-[[6-amino-2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-4-oxobutanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid?

The InChIKey is QAIWDHCTBUETMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37N9O6/c28-8-4-3-7-20(34-24(38)18(29)9-15-12-32-19-6-2-1-5-17(15)19)25(39)35-21(11-23(30)37)26(40)36-22(27(41)42)10-16-13-31-14-33-16/h1-2,5-6,12-14,18,20-22,32H,3-4,7-11,28-29H2,(H2,30,37)(H,31,33)(H,34,38)(H,35,39)(H,36,40)(H,41,42).

What are the key properties of 2-[[4-amino-2-[[6-amino-2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-4-oxobutanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid?

2-[[4-amino-2-[[6-amino-2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-4-oxobutanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid has a molecular weight of 583.65 g/mol, XLogP of -1.45, 17 rotatable bonds, 9 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-amino-2-[[6-amino-2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-4-oxobutanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid is sourced from PubChem (CID 19946482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).