2-[[6-amino-2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-carboxypropanoyl]amino]hexanoyl]amino]-4-methylpentanoic acid

C27H40N6O7 — CID 19943476

About 2-[[6-amino-2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-carboxypropanoyl]amino]hexanoyl]amino]-4-methylpentanoic acid

2-[[6-amino-2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-carboxypropanoyl]amino]hexanoyl]amino]-4-methylpentanoic acid (PubChem CID 19943476) has the molecular formula C27H40N6O7 and a molecular weight of 560.65 g/mol. Its IUPAC name is 2-[[6-amino-2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-carboxypropanoyl]amino]hexanoyl]amino]-4-methylpentanoic acid.

Molecular Properties

• Compound Name: 2-[[6-amino-2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-carboxypropanoyl]amino]hexanoyl]amino]-4-methylpentanoic acid
• PubChem CID: 19943476
• Molecular Formula: C27H40N6O7
• Molecular Weight: 560.65 g/mol
• Exact Mass: 560.30
• IUPAC Name: 2-[[6-amino-2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-carboxypropanoyl]amino]hexanoyl]amino]-4-methylpentanoic acid
• SMILES: CC(C)CC(NC(=O)C(CCCCN)NC(=O)C(CC(=O)O)NC(=O)C(N)Cc1c[nH]c2ccccc12)C(=O)O
• InChI: InChI=1S/C27H40N6O7/c1-15(2)11-22(27(39)40)33-25(37)20(9-5-6-10-28)31-26(38)21(13-23(34)35)32-24(36)18(29)12-16-14-30-19-8-4-3-7-17(16)19/h3-4,7-8,14-15,18,20-22,30H,5-6,9-13,28-29H2,1-2H3,(H,31,38)(H,32,36)(H,33,37)(H,34,35)(H,39,40)
• InChIKey: YRKXUSPXZOWQBQ-UHFFFAOYSA-N
• XLogP: 0.23
• TPSA: 229.73 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 7
• Rotatable Bonds: 17
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.65
LogP ≤ 5	0.23
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-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-carboxypropanoyl]amino]hexanoyl]amino]-4-methylpentanoic acid?

The IUPAC name of 2-[[6-amino-2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-carboxypropanoyl]amino]hexanoyl]amino]-4-methylpentanoic acid (CID 19943476) is 2-[[6-amino-2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-carboxypropanoyl]amino]hexanoyl]amino]-4-methylpentanoic acid.

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

The canonical SMILES for 2-[[6-amino-2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-carboxypropanoyl]amino]hexanoyl]amino]-4-methylpentanoic acid is CC(C)CC(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 2-[[6-amino-2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-carboxypropanoyl]amino]hexanoyl]amino]-4-methylpentanoic acid?

The InChIKey is YRKXUSPXZOWQBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H40N6O7/c1-15(2)11-22(27(39)40)33-25(37)20(9-5-6-10-28)31-26(38)21(13-23(34)35)32-24(36)18(29)12-16-14-30-19-8-4-3-7-17(16)19/h3-4,7-8,14-15,18,20-22,30H,5-6,9-13,28-29H2,1-2H3,(H,31,38)(H,32,36)(H,33,37)(H,34,35)(H,39,40).

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

2-[[6-amino-2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-carboxypropanoyl]amino]hexanoyl]amino]-4-methylpentanoic acid has a molecular weight of 560.65 g/mol, XLogP of 0.23, 17 rotatable bonds, 8 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[6-amino-2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-carboxypropanoyl]amino]hexanoyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 19943476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).