2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-hydroxybutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid

C27H37N7O6 — CID 18297973

About 2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-hydroxybutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid

2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-hydroxybutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid (PubChem CID 18297973) has the molecular formula C27H37N7O6 and a molecular weight of 555.64 g/mol. Its IUPAC name is 2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-hydroxybutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid.

Molecular Properties

• Compound Name: 2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-hydroxybutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
• PubChem CID: 18297973
• Molecular Formula: C27H37N7O6
• Molecular Weight: 555.64 g/mol
• Exact Mass: 555.28
• IUPAC Name: 2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-hydroxybutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
• SMILES: CCC(C)C(N)C(=O)NC(C(=O)NC(Cc1cnc[nH]1)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O)C(C)O
• InChI: InChI=1S/C27H37N7O6/c1-4-14(2)22(28)25(37)34-23(15(3)35)26(38)32-20(10-17-12-29-13-31-17)24(36)33-21(27(39)40)9-16-11-30-19-8-6-5-7-18(16)19/h5-8,11-15,20-23,30,35H,4,9-10,28H2,1-3H3,(H,29,31)(H,32,38)(H,33,36)(H,34,37)(H,39,40)
• InChIKey: GUTQHKVYGBAMGN-UHFFFAOYSA-N
• XLogP: -0.03
• TPSA: 215.32 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.64
LogP ≤ 5	-0.03
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-hydroxybutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid?

The IUPAC name of 2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-hydroxybutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid (CID 18297973) is 2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-hydroxybutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid.

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

The canonical SMILES for 2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-hydroxybutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid is CCC(C)C(N)C(=O)NC(C(=O)NC(Cc1cnc[nH]1)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O)C(C)O.

What is the InChIKey of 2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-hydroxybutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid?

The InChIKey is GUTQHKVYGBAMGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37N7O6/c1-4-14(2)22(28)25(37)34-23(15(3)35)26(38)32-20(10-17-12-29-13-31-17)24(36)33-21(27(39)40)9-16-11-30-19-8-6-5-7-18(16)19/h5-8,11-15,20-23,30,35H,4,9-10,28H2,1-3H3,(H,29,31)(H,32,38)(H,33,36)(H,34,37)(H,39,40).

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

2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-hydroxybutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid has a molecular weight of 555.64 g/mol, XLogP of -0.03, 14 rotatable bonds, 8 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-hydroxybutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid is sourced from PubChem (CID 18297973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).