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

C25H34N4O4 — CID 28959992

IUPAC2-[(3R,4S)-1-(cyclopropanecarbonyl)-3-[2-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]ethyl]piperidin-4-yl]acetic acid
SMILESO=C(O)C[C@@H]1CCN(C(=O)C2CC2)C[C@@H]1CCN1CCC(n2c(=O)[nH]c3ccccc32)CC1
InChIInChI=1S/C25H34N4O4/c30-23(31)15-18-8-14-28(24(32)17-5-6-17)16-19(18)7-11-27-12-9-20(10-13-27)29-22-4-2-1-3-21(22)26-25(29)33/h1-4,17-20H,5-16H2,(H,26,33)(H,30,31)/t18-,19-/m0/s1
InChIKeyUALWKZJMHHFESA-OALUTQOASA-N
MW454.57 g/mol
LogP2.71
Rot. Bonds7

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

2-[(3R,4S)-1-(cyclopropanecarbonyl)-3-[2-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]ethyl]piperidin-4-yl]acetic acid (PubChem CID 28959992) has the molecular formula C25H34N4O4 and a molecular weight of 454.57 g/mol. Its IUPAC name is 2-[(3R,4S)-1-(cyclopropanecarbonyl)-3-[2-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]ethyl]piperidin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[(3R,4S)-1-(cyclopropanecarbonyl)-3-[2-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]ethyl]piperidin-4-yl]acetic acid
PubChem CID28959992
Molecular FormulaC25H34N4O4
Molecular Weight454.57 g/mol
Exact Mass454.26
IUPAC Name2-[(3R,4S)-1-(cyclopropanecarbonyl)-3-[2-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]ethyl]piperidin-4-yl]acetic acid
SMILESO=C(O)C[C@@H]1CCN(C(=O)C2CC2)C[C@@H]1CCN1CCC(n2c(=O)[nH]c3ccccc32)CC1
InChIInChI=1S/C25H34N4O4/c30-23(31)15-18-8-14-28(24(32)17-5-6-17)16-19(18)7-11-27-12-9-20(10-13-27)29-22-4-2-1-3-21(22)26-25(29)33/h1-4,17-20H,5-16H2,(H,26,33)(H,30,31)/t18-,19-/m0/s1
InChIKeyUALWKZJMHHFESA-OALUTQOASA-N
XLogP2.71
TPSA98.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.57
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(3R,4S)-1-(cyclopropanecarbonyl)-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-(cyclopropanecarbonyl)-3-[2-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]ethyl]piperidin-4-yl]acetic acid (CID 28959992) is 2-[(3R,4S)-1-(cyclopropanecarbonyl)-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-(cyclopropanecarbonyl)-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-(cyclopropanecarbonyl)-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)C2CC2)C[C@@H]1CCN1CCC(n2c(=O)[nH]c3ccccc32)CC1.
What is the InChIKey of 2-[(3R,4S)-1-(cyclopropanecarbonyl)-3-[2-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]ethyl]piperidin-4-yl]acetic acid?
The InChIKey is UALWKZJMHHFESA-OALUTQOASA-N. The full InChI is InChI=1S/C25H34N4O4/c30-23(31)15-18-8-14-28(24(32)17-5-6-17)16-19(18)7-11-27-12-9-20(10-13-27)29-22-4-2-1-3-21(22)26-25(29)33/h1-4,17-20H,5-16H2,(H,26,33)(H,30,31)/t18-,19-/m0/s1.
What are the key properties of 2-[(3R,4S)-1-(cyclopropanecarbonyl)-3-[2-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]ethyl]piperidin-4-yl]acetic acid?
2-[(3R,4S)-1-(cyclopropanecarbonyl)-3-[2-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]ethyl]piperidin-4-yl]acetic acid has a molecular weight of 454.57 g/mol, XLogP of 2.71, 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-(cyclopropanecarbonyl)-3-[2-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]ethyl]piperidin-4-yl]acetic acid is sourced from PubChem (CID 28959992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).