2-[(3R,4S)-1-(cyclopentanecarbonyl)-3-[2-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]ethyl]piperidin-4-yl]acetic acid

C27H38N4O4 — CID 28959998

About 2-[(3R,4S)-1-(cyclopentanecarbonyl)-3-[2-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]ethyl]piperidin-4-yl]acetic acid

2-[(3R,4S)-1-(cyclopentanecarbonyl)-3-[2-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]ethyl]piperidin-4-yl]acetic acid (PubChem CID 28959998) has the molecular formula C27H38N4O4 and a molecular weight of 482.63 g/mol. Its IUPAC name is 2-[(3R,4S)-1-(cyclopentanecarbonyl)-3-[2-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]ethyl]piperidin-4-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(3R,4S)-1-(cyclopentanecarbonyl)-3-[2-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]ethyl]piperidin-4-yl]acetic acid
• PubChem CID: 28959998
• Molecular Formula: C27H38N4O4
• Molecular Weight: 482.63 g/mol
• Exact Mass: 482.29
• IUPAC Name: 2-[(3R,4S)-1-(cyclopentanecarbonyl)-3-[2-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]ethyl]piperidin-4-yl]acetic acid
• SMILES: O=C(O)C[C@@H]1CCN(C(=O)C2CCCC2)C[C@@H]1CCN1CCC(n2c(=O)[nH]c3ccccc32)CC1
• InChI: InChI=1S/C27H38N4O4/c32-25(33)17-20-10-16-30(26(34)19-5-1-2-6-19)18-21(20)9-13-29-14-11-22(12-15-29)31-24-8-4-3-7-23(24)28-27(31)35/h3-4,7-8,19-22H,1-2,5-6,9-18H2,(H,28,35)(H,32,33)/t20-,21-/m0/s1
• InChIKey: XQUJYALYXJUIHB-SFTDATJTSA-N
• XLogP: 3.49
• TPSA: 98.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	482.63
LogP ≤ 5	3.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[(3R,4S)-1-(cyclopentanecarbonyl)-3-[2-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]ethyl]piperidin-4-yl]acetic acid?

The IUPAC name of 2-[(3R,4S)-1-(cyclopentanecarbonyl)-3-[2-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]ethyl]piperidin-4-yl]acetic acid (CID 28959998) is 2-[(3R,4S)-1-(cyclopentanecarbonyl)-3-[2-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]ethyl]piperidin-4-yl]acetic acid.

What is the SMILES notation for 2-[(3R,4S)-1-(cyclopentanecarbonyl)-3-[2-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]ethyl]piperidin-4-yl]acetic acid?

The canonical SMILES for 2-[(3R,4S)-1-(cyclopentanecarbonyl)-3-[2-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]ethyl]piperidin-4-yl]acetic acid is O=C(O)C[C@@H]1CCN(C(=O)C2CCCC2)C[C@@H]1CCN1CCC(n2c(=O)[nH]c3ccccc32)CC1.

What is the InChIKey of 2-[(3R,4S)-1-(cyclopentanecarbonyl)-3-[2-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]ethyl]piperidin-4-yl]acetic acid?

The InChIKey is XQUJYALYXJUIHB-SFTDATJTSA-N. The full InChI is InChI=1S/C27H38N4O4/c32-25(33)17-20-10-16-30(26(34)19-5-1-2-6-19)18-21(20)9-13-29-14-11-22(12-15-29)31-24-8-4-3-7-23(24)28-27(31)35/h3-4,7-8,19-22H,1-2,5-6,9-18H2,(H,28,35)(H,32,33)/t20-,21-/m0/s1.

What are the key properties of 2-[(3R,4S)-1-(cyclopentanecarbonyl)-3-[2-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]ethyl]piperidin-4-yl]acetic acid?

2-[(3R,4S)-1-(cyclopentanecarbonyl)-3-[2-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]ethyl]piperidin-4-yl]acetic acid has a molecular weight of 482.63 g/mol, XLogP of 3.49, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3R,4S)-1-(cyclopentanecarbonyl)-3-[2-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]ethyl]piperidin-4-yl]acetic acid is sourced from PubChem (CID 28959998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).