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

C22H36N6O7S — CID 18496468

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

2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]pentanedioic acid (PubChem CID 18496468) has the molecular formula C22H36N6O7S and a molecular weight of 528.63 g/mol. Its IUPAC name is 2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]pentanedioic acid.

Molecular Properties

• Compound Name: 2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]pentanedioic acid
• PubChem CID: 18496468
• Molecular Formula: C22H36N6O7S
• Molecular Weight: 528.63 g/mol
• Exact Mass: 528.24
• IUPAC Name: 2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]pentanedioic acid
• SMILES: CCC(C)C(NC(=O)C(N)Cc1cnc[nH]1)C(=O)NC(CCSC)C(=O)NC(CCC(=O)O)C(=O)O
• InChI: InChI=1S/C22H36N6O7S/c1-4-12(2)18(28-19(31)14(23)9-13-10-24-11-25-13)21(33)26-15(7-8-36-3)20(32)27-16(22(34)35)5-6-17(29)30/h10-12,14-16,18H,4-9,23H2,1-3H3,(H,24,25)(H,26,33)(H,27,32)(H,28,31)(H,29,30)(H,34,35)
• InChIKey: JXKCLXDCINEEJG-UHFFFAOYSA-N
• XLogP: -0.52
• TPSA: 216.60 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.63
LogP ≤ 5	-0.52
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]pentanedioic acid (CID 18496468) is 2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]pentanedioic acid.

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

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

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

The InChIKey is JXKCLXDCINEEJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36N6O7S/c1-4-12(2)18(28-19(31)14(23)9-13-10-24-11-25-13)21(33)26-15(7-8-36-3)20(32)27-16(22(34)35)5-6-17(29)30/h10-12,14-16,18H,4-9,23H2,1-3H3,(H,24,25)(H,26,33)(H,27,32)(H,28,31)(H,29,30)(H,34,35).

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

2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]pentanedioic acid has a molecular weight of 528.63 g/mol, XLogP of -0.52, 17 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]pentanedioic acid is sourced from PubChem (CID 18496468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).