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

C20H33N7O7 — CID 18748342

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

2-[[4-amino-2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoic acid (PubChem CID 18748342) has the molecular formula C20H33N7O7 and a molecular weight of 483.53 g/mol. Its IUPAC name is 2-[[4-amino-2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoic acid.

Molecular Properties

• Compound Name: 2-[[4-amino-2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoic acid
• PubChem CID: 18748342
• Molecular Formula: C20H33N7O7
• Molecular Weight: 483.53 g/mol
• Exact Mass: 483.24
• IUPAC Name: 2-[[4-amino-2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoic acid
• SMILES: CC(C)CC(NC(=O)C(CC(N)=O)NC(=O)C(Cc1cnc[nH]1)NC(=O)C(N)C(C)O)C(=O)O
• InChI: InChI=1S/C20H33N7O7/c1-9(2)4-14(20(33)34)27-18(31)13(6-15(21)29)25-17(30)12(5-11-7-23-8-24-11)26-19(32)16(22)10(3)28/h7-10,12-14,16,28H,4-6,22H2,1-3H3,(H2,21,29)(H,23,24)(H,25,30)(H,26,32)(H,27,31)(H,33,34)
• InChIKey: NGMCLEJSDUSJMT-UHFFFAOYSA-N
• XLogP: -2.88
• TPSA: 242.62 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	483.53
LogP ≤ 5	-2.88
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 2-[[4-amino-2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoic acid (CID 18748342) is 2-[[4-amino-2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoic acid.

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

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

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

The InChIKey is NGMCLEJSDUSJMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33N7O7/c1-9(2)4-14(20(33)34)27-18(31)13(6-15(21)29)25-17(30)12(5-11-7-23-8-24-11)26-19(32)16(22)10(3)28/h7-10,12-14,16,28H,4-6,22H2,1-3H3,(H2,21,29)(H,23,24)(H,25,30)(H,26,32)(H,27,31)(H,33,34).

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

2-[[4-amino-2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoic acid has a molecular weight of 483.53 g/mol, XLogP of -2.88, 14 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-amino-2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 18748342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).