2-[[3-carboxy-2-[[4-cyclopentyl-2-[[2-(2-ethylbutanoylamino)-3,3-dimethylbutanoyl]amino]butanoyl]amino]propanoyl]amino]-4-methylpentanoic acid

C31H54N4O8 — CID 22211450

About 2-[[3-carboxy-2-[[4-cyclopentyl-2-[[2-(2-ethylbutanoylamino)-3,3-dimethylbutanoyl]amino]butanoyl]amino]propanoyl]amino]-4-methylpentanoic acid

2-[[3-carboxy-2-[[4-cyclopentyl-2-[[2-(2-ethylbutanoylamino)-3,3-dimethylbutanoyl]amino]butanoyl]amino]propanoyl]amino]-4-methylpentanoic acid (PubChem CID 22211450) has the molecular formula C31H54N4O8 and a molecular weight of 610.79 g/mol. Its IUPAC name is 2-[[3-carboxy-2-[[4-cyclopentyl-2-[[2-(2-ethylbutanoylamino)-3,3-dimethylbutanoyl]amino]butanoyl]amino]propanoyl]amino]-4-methylpentanoic acid.

Molecular Properties

• Compound Name: 2-[[3-carboxy-2-[[4-cyclopentyl-2-[[2-(2-ethylbutanoylamino)-3,3-dimethylbutanoyl]amino]butanoyl]amino]propanoyl]amino]-4-methylpentanoic acid
• PubChem CID: 22211450
• Molecular Formula: C31H54N4O8
• Molecular Weight: 610.79 g/mol
• Exact Mass: 610.39
• IUPAC Name: 2-[[3-carboxy-2-[[4-cyclopentyl-2-[[2-(2-ethylbutanoylamino)-3,3-dimethylbutanoyl]amino]butanoyl]amino]propanoyl]amino]-4-methylpentanoic acid
• SMILES: CCC(CC)C(=O)NC(C(=O)NC(CCC1CCCC1)C(=O)NC(CC(=O)O)C(=O)NC(CC(C)C)C(=O)O)C(C)(C)C
• InChI: InChI=1S/C31H54N4O8/c1-8-20(9-2)26(38)35-25(31(5,6)7)29(41)32-21(15-14-19-12-10-11-13-19)27(39)33-22(17-24(36)37)28(40)34-23(30(42)43)16-18(3)4/h18-23,25H,8-17H2,1-7H3,(H,32,41)(H,33,39)(H,34,40)(H,35,38)(H,36,37)(H,42,43)
• InChIKey: FTHRPNRPONSHBN-UHFFFAOYSA-N
• XLogP: 2.98
• TPSA: 191.00 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 18
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	610.79
LogP ≤ 5	2.98
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[[3-carboxy-2-[[4-cyclopentyl-2-[[2-(2-ethylbutanoylamino)-3,3-dimethylbutanoyl]amino]butanoyl]amino]propanoyl]amino]-4-methylpentanoic acid?

The IUPAC name of 2-[[3-carboxy-2-[[4-cyclopentyl-2-[[2-(2-ethylbutanoylamino)-3,3-dimethylbutanoyl]amino]butanoyl]amino]propanoyl]amino]-4-methylpentanoic acid (CID 22211450) is 2-[[3-carboxy-2-[[4-cyclopentyl-2-[[2-(2-ethylbutanoylamino)-3,3-dimethylbutanoyl]amino]butanoyl]amino]propanoyl]amino]-4-methylpentanoic acid.

What is the SMILES notation for 2-[[3-carboxy-2-[[4-cyclopentyl-2-[[2-(2-ethylbutanoylamino)-3,3-dimethylbutanoyl]amino]butanoyl]amino]propanoyl]amino]-4-methylpentanoic acid?

The canonical SMILES for 2-[[3-carboxy-2-[[4-cyclopentyl-2-[[2-(2-ethylbutanoylamino)-3,3-dimethylbutanoyl]amino]butanoyl]amino]propanoyl]amino]-4-methylpentanoic acid is CCC(CC)C(=O)NC(C(=O)NC(CCC1CCCC1)C(=O)NC(CC(=O)O)C(=O)NC(CC(C)C)C(=O)O)C(C)(C)C.

What is the InChIKey of 2-[[3-carboxy-2-[[4-cyclopentyl-2-[[2-(2-ethylbutanoylamino)-3,3-dimethylbutanoyl]amino]butanoyl]amino]propanoyl]amino]-4-methylpentanoic acid?

The InChIKey is FTHRPNRPONSHBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H54N4O8/c1-8-20(9-2)26(38)35-25(31(5,6)7)29(41)32-21(15-14-19-12-10-11-13-19)27(39)33-22(17-24(36)37)28(40)34-23(30(42)43)16-18(3)4/h18-23,25H,8-17H2,1-7H3,(H,32,41)(H,33,39)(H,34,40)(H,35,38)(H,36,37)(H,42,43).

What are the key properties of 2-[[3-carboxy-2-[[4-cyclopentyl-2-[[2-(2-ethylbutanoylamino)-3,3-dimethylbutanoyl]amino]butanoyl]amino]propanoyl]amino]-4-methylpentanoic acid?

2-[[3-carboxy-2-[[4-cyclopentyl-2-[[2-(2-ethylbutanoylamino)-3,3-dimethylbutanoyl]amino]butanoyl]amino]propanoyl]amino]-4-methylpentanoic acid has a molecular weight of 610.79 g/mol, XLogP of 2.98, 18 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3-carboxy-2-[[4-cyclopentyl-2-[[2-(2-ethylbutanoylamino)-3,3-dimethylbutanoyl]amino]butanoyl]amino]propanoyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 22211450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).