1-[1-[1-[2-[[2-[(2-amino-3-methylbutanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid

C32H50N8O7 — CID 23156694

About 1-[1-[1-[2-[[2-[(2-amino-3-methylbutanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid

1-[1-[1-[2-[[2-[(2-amino-3-methylbutanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid (PubChem CID 23156694) has the molecular formula C32H50N8O7 and a molecular weight of 658.80 g/mol. Its IUPAC name is 1-[1-[1-[2-[[2-[(2-amino-3-methylbutanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

• Compound Name: 1-[1-[1-[2-[[2-[(2-amino-3-methylbutanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid
• PubChem CID: 23156694
• Molecular Formula: C32H50N8O7
• Molecular Weight: 658.80 g/mol
• Exact Mass: 658.38
• IUPAC Name: 1-[1-[1-[2-[[2-[(2-amino-3-methylbutanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid
• SMILES: CC(C)CC(NC(=O)C(Cc1cnc[nH]1)NC(=O)C(N)C(C)C)C(=O)N1CCCC1C(=O)N1CCCC1C(=O)N1CCCC1C(=O)O
• InChI: InChI=1S/C32H50N8O7/c1-18(2)14-22(37-27(41)21(15-20-16-34-17-35-20)36-28(42)26(33)19(3)4)29(43)38-11-5-8-23(38)30(44)39-12-6-9-24(39)31(45)40-13-7-10-25(40)32(46)47/h16-19,21-26H,5-15,33H2,1-4H3,(H,34,35)(H,36,42)(H,37,41)(H,46,47)
• InChIKey: VRBRSQUJTJSJCL-UHFFFAOYSA-N
• XLogP: 0.01
• TPSA: 211.13 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	658.80
LogP ≤ 5	0.01
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 1-[1-[1-[2-[[2-[(2-amino-3-methylbutanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid (CID 23156694) is 1-[1-[1-[2-[[2-[(2-amino-3-methylbutanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid.

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

The canonical SMILES for 1-[1-[1-[2-[[2-[(2-amino-3-methylbutanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid is CC(C)CC(NC(=O)C(Cc1cnc[nH]1)NC(=O)C(N)C(C)C)C(=O)N1CCCC1C(=O)N1CCCC1C(=O)N1CCCC1C(=O)O.

What is the InChIKey of 1-[1-[1-[2-[[2-[(2-amino-3-methylbutanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid?

The InChIKey is VRBRSQUJTJSJCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H50N8O7/c1-18(2)14-22(37-27(41)21(15-20-16-34-17-35-20)36-28(42)26(33)19(3)4)29(43)38-11-5-8-23(38)30(44)39-12-6-9-24(39)31(45)40-13-7-10-25(40)32(46)47/h16-19,21-26H,5-15,33H2,1-4H3,(H,34,35)(H,36,42)(H,37,41)(H,46,47).

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

1-[1-[1-[2-[[2-[(2-amino-3-methylbutanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid has a molecular weight of 658.80 g/mol, XLogP of 0.01, 13 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-[1-[2-[[2-[(2-amino-3-methylbutanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 23156694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).