(4R)-5-oxo-4-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carbonyl]amino]-5-(4-piperidin-1-ylpiperidin-1-yl)pentanoic acid

C28H40N6O5 — CID 70694798

About (4R)-5-oxo-4-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carbonyl]amino]-5-(4-piperidin-1-ylpiperidin-1-yl)pentanoic acid

(4R)-5-oxo-4-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carbonyl]amino]-5-(4-piperidin-1-ylpiperidin-1-yl)pentanoic acid (PubChem CID 70694798) has the molecular formula C28H40N6O5 and a molecular weight of 540.67 g/mol. Its IUPAC name is (4R)-5-oxo-4-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carbonyl]amino]-5-(4-piperidin-1-ylpiperidin-1-yl)pentanoic acid.

Molecular Properties

• Compound Name: (4R)-5-oxo-4-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carbonyl]amino]-5-(4-piperidin-1-ylpiperidin-1-yl)pentanoic acid
• PubChem CID: 70694798
• Molecular Formula: C28H40N6O5
• Molecular Weight: 540.67 g/mol
• Exact Mass: 540.31
• IUPAC Name: (4R)-5-oxo-4-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carbonyl]amino]-5-(4-piperidin-1-ylpiperidin-1-yl)pentanoic acid
• SMILES: O=C(O)CC[C@@H](NC(=O)N1CCC(n2c(=O)[nH]c3ccccc32)CC1)C(=O)N1CCC(N2CCCCC2)CC1
• InChI: InChI=1S/C28H40N6O5/c35-25(36)9-8-23(26(37)32-16-10-20(11-17-32)31-14-4-1-5-15-31)30-27(38)33-18-12-21(13-19-33)34-24-7-3-2-6-22(24)29-28(34)39/h2-3,6-7,20-21,23H,1,4-5,8-19H2,(H,29,39)(H,30,38)(H,35,36)/t23-/m1/s1
• InChIKey: YYNMAEDBMYKRBX-HSZRJFAPSA-N
• XLogP: 2.39
• TPSA: 130.98 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.67
LogP ≤ 5	2.39
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (4R)-5-oxo-4-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carbonyl]amino]-5-(4-piperidin-1-ylpiperidin-1-yl)pentanoic acid?

The IUPAC name of (4R)-5-oxo-4-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carbonyl]amino]-5-(4-piperidin-1-ylpiperidin-1-yl)pentanoic acid (CID 70694798) is (4R)-5-oxo-4-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carbonyl]amino]-5-(4-piperidin-1-ylpiperidin-1-yl)pentanoic acid.

What is the SMILES notation for (4R)-5-oxo-4-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carbonyl]amino]-5-(4-piperidin-1-ylpiperidin-1-yl)pentanoic acid?

The canonical SMILES for (4R)-5-oxo-4-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carbonyl]amino]-5-(4-piperidin-1-ylpiperidin-1-yl)pentanoic acid is O=C(O)CC[C@@H](NC(=O)N1CCC(n2c(=O)[nH]c3ccccc32)CC1)C(=O)N1CCC(N2CCCCC2)CC1.

What is the InChIKey of (4R)-5-oxo-4-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carbonyl]amino]-5-(4-piperidin-1-ylpiperidin-1-yl)pentanoic acid?

The InChIKey is YYNMAEDBMYKRBX-HSZRJFAPSA-N. The full InChI is InChI=1S/C28H40N6O5/c35-25(36)9-8-23(26(37)32-16-10-20(11-17-32)31-14-4-1-5-15-31)30-27(38)33-18-12-21(13-19-33)34-24-7-3-2-6-22(24)29-28(34)39/h2-3,6-7,20-21,23H,1,4-5,8-19H2,(H,29,39)(H,30,38)(H,35,36)/t23-/m1/s1.

What are the key properties of (4R)-5-oxo-4-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carbonyl]amino]-5-(4-piperidin-1-ylpiperidin-1-yl)pentanoic acid?

(4R)-5-oxo-4-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carbonyl]amino]-5-(4-piperidin-1-ylpiperidin-1-yl)pentanoic acid has a molecular weight of 540.67 g/mol, XLogP of 2.39, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-5-oxo-4-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carbonyl]amino]-5-(4-piperidin-1-ylpiperidin-1-yl)pentanoic acid is sourced from PubChem (CID 70694798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).