2-[[5-amino-2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoic acid

C23H39N7O6 — CID 18294735

About 2-[[5-amino-2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoic acid

2-[[5-amino-2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoic acid (PubChem CID 18294735) has the molecular formula C23H39N7O6 and a molecular weight of 509.61 g/mol. Its IUPAC name is 2-[[5-amino-2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoic acid.

Molecular Properties

• Compound Name: 2-[[5-amino-2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoic acid
• PubChem CID: 18294735
• Molecular Formula: C23H39N7O6
• Molecular Weight: 509.61 g/mol
• Exact Mass: 509.30
• IUPAC Name: 2-[[5-amino-2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoic acid
• SMILES: CCC(C)C(N)C(=O)NC(Cc1cnc[nH]1)C(=O)NC(CCC(N)=O)C(=O)NC(CC(C)C)C(=O)O
• InChI: InChI=1S/C23H39N7O6/c1-5-13(4)19(25)22(34)29-16(9-14-10-26-11-27-14)21(33)28-15(6-7-18(24)31)20(32)30-17(23(35)36)8-12(2)3/h10-13,15-17,19H,5-9,25H2,1-4H3,(H2,24,31)(H,26,27)(H,28,33)(H,29,34)(H,30,32)(H,35,36)
• InChIKey: IUBFDMBLWAYJDI-UHFFFAOYSA-N
• XLogP: -0.82
• TPSA: 222.39 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	509.61
LogP ≤ 5	-0.82
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[[5-amino-2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoic acid?

The IUPAC name of 2-[[5-amino-2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoic acid (CID 18294735) is 2-[[5-amino-2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoic acid.

What is the SMILES notation for 2-[[5-amino-2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoic acid?

The canonical SMILES for 2-[[5-amino-2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoic acid is CCC(C)C(N)C(=O)NC(Cc1cnc[nH]1)C(=O)NC(CCC(N)=O)C(=O)NC(CC(C)C)C(=O)O.

What is the InChIKey of 2-[[5-amino-2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoic acid?

The InChIKey is IUBFDMBLWAYJDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H39N7O6/c1-5-13(4)19(25)22(34)29-16(9-14-10-26-11-27-14)21(33)28-15(6-7-18(24)31)20(32)30-17(23(35)36)8-12(2)3/h10-13,15-17,19H,5-9,25H2,1-4H3,(H2,24,31)(H,26,27)(H,28,33)(H,29,34)(H,30,32)(H,35,36).

What are the key properties of 2-[[5-amino-2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoic acid?

2-[[5-amino-2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoic acid has a molecular weight of 509.61 g/mol, XLogP of -0.82, 16 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-amino-2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 18294735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).