2-[[1-[2-[(2-amino-3-methylpentanoyl)amino]-3-sulfanylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoic acid

C20H32N6O5S — CID 18502490

About 2-[[1-[2-[(2-amino-3-methylpentanoyl)amino]-3-sulfanylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoic acid

2-[[1-[2-[(2-amino-3-methylpentanoyl)amino]-3-sulfanylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoic acid (PubChem CID 18502490) has the molecular formula C20H32N6O5S and a molecular weight of 468.58 g/mol. Its IUPAC name is 2-[[1-[2-[(2-amino-3-methylpentanoyl)amino]-3-sulfanylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoic acid.

Molecular Properties

• Compound Name: 2-[[1-[2-[(2-amino-3-methylpentanoyl)amino]-3-sulfanylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
• PubChem CID: 18502490
• Molecular Formula: C20H32N6O5S
• Molecular Weight: 468.58 g/mol
• Exact Mass: 468.22
• IUPAC Name: 2-[[1-[2-[(2-amino-3-methylpentanoyl)amino]-3-sulfanylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
• SMILES: CCC(C)C(N)C(=O)NC(CS)C(=O)N1CCCC1C(=O)NC(Cc1cnc[nH]1)C(=O)O
• InChI: InChI=1S/C20H32N6O5S/c1-3-11(2)16(21)18(28)25-14(9-32)19(29)26-6-4-5-15(26)17(27)24-13(20(30)31)7-12-8-22-10-23-12/h8,10-11,13-16,32H,3-7,9,21H2,1-2H3,(H,22,23)(H,24,27)(H,25,28)(H,30,31)
• InChIKey: HQWJLNUEAOZHHX-UHFFFAOYSA-N
• XLogP: -0.70
• TPSA: 170.51 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	468.58
LogP ≤ 5	-0.70
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[2-[(2-amino-3-methylpentanoyl)amino]-3-sulfanylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoic acid?

The IUPAC name of 2-[[1-[2-[(2-amino-3-methylpentanoyl)amino]-3-sulfanylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoic acid (CID 18502490) is 2-[[1-[2-[(2-amino-3-methylpentanoyl)amino]-3-sulfanylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoic acid.

What is the SMILES notation for 2-[[1-[2-[(2-amino-3-methylpentanoyl)amino]-3-sulfanylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoic acid?

The canonical SMILES for 2-[[1-[2-[(2-amino-3-methylpentanoyl)amino]-3-sulfanylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoic acid is CCC(C)C(N)C(=O)NC(CS)C(=O)N1CCCC1C(=O)NC(Cc1cnc[nH]1)C(=O)O.

What is the InChIKey of 2-[[1-[2-[(2-amino-3-methylpentanoyl)amino]-3-sulfanylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoic acid?

The InChIKey is HQWJLNUEAOZHHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N6O5S/c1-3-11(2)16(21)18(28)25-14(9-32)19(29)26-6-4-5-15(26)17(27)24-13(20(30)31)7-12-8-22-10-23-12/h8,10-11,13-16,32H,3-7,9,21H2,1-2H3,(H,22,23)(H,24,27)(H,25,28)(H,30,31).

What are the key properties of 2-[[1-[2-[(2-amino-3-methylpentanoyl)amino]-3-sulfanylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoic acid?

2-[[1-[2-[(2-amino-3-methylpentanoyl)amino]-3-sulfanylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoic acid has a molecular weight of 468.58 g/mol, XLogP of -0.70, 11 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[1-[2-[(2-amino-3-methylpentanoyl)amino]-3-sulfanylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoic acid is sourced from PubChem (CID 18502490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).