2-[(3R,4S)-3-[2-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-ium-1-yl]ethyl]-1-(phenylcarbamoyl)piperidin-4-yl]acetate

C28H35N5O4 — CID 28960005

IUPAC2-[(3R,4S)-3-[2-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-ium-1-yl]ethyl]-1-(phenylcarbamoyl)piperidin-4-yl]acetate
SMILESO=C([O-])C[C@@H]1CCN(C(=O)Nc2ccccc2)C[C@@H]1CC[NH+]1CCC(n2c(=O)[nH]c3ccccc32)CC1
InChIInChI=1S/C28H35N5O4/c34-26(35)18-20-11-17-32(27(36)29-22-6-2-1-3-7-22)19-21(20)10-14-31-15-12-23(13-16-31)33-25-9-5-4-8-24(25)30-28(33)37/h1-9,20-21,23H,10-19H2,(H,29,36)(H,30,37)(H,34,35)/t20-,21-/m0/s1
InChIKeyZBXMTBBHZCTSGP-SFTDATJTSA-N
MW505.62 g/mol
LogP1.25
Rot. Bonds7

About 2-[(3R,4S)-3-[2-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-ium-1-yl]ethyl]-1-(phenylcarbamoyl)piperidin-4-yl]acetate

2-[(3R,4S)-3-[2-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-ium-1-yl]ethyl]-1-(phenylcarbamoyl)piperidin-4-yl]acetate (PubChem CID 28960005) has the molecular formula C28H35N5O4 and a molecular weight of 505.62 g/mol. Its IUPAC name is 2-[(3R,4S)-3-[2-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-ium-1-yl]ethyl]-1-(phenylcarbamoyl)piperidin-4-yl]acetate.

Molecular Properties

Compound Name2-[(3R,4S)-3-[2-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-ium-1-yl]ethyl]-1-(phenylcarbamoyl)piperidin-4-yl]acetate
PubChem CID28960005
Molecular FormulaC28H35N5O4
Molecular Weight505.62 g/mol
Exact Mass505.27
IUPAC Name2-[(3R,4S)-3-[2-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-ium-1-yl]ethyl]-1-(phenylcarbamoyl)piperidin-4-yl]acetate
SMILESO=C([O-])C[C@@H]1CCN(C(=O)Nc2ccccc2)C[C@@H]1CC[NH+]1CCC(n2c(=O)[nH]c3ccccc32)CC1
InChIInChI=1S/C28H35N5O4/c34-26(35)18-20-11-17-32(27(36)29-22-6-2-1-3-7-22)19-21(20)10-14-31-15-12-23(13-16-31)33-25-9-5-4-8-24(25)30-28(33)37/h1-9,20-21,23H,10-19H2,(H,29,36)(H,30,37)(H,34,35)/t20-,21-/m0/s1
InChIKeyZBXMTBBHZCTSGP-SFTDATJTSA-N
XLogP1.25
TPSA114.70 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.62
LogP ≤ 51.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(3R,4S)-3-[2-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-ium-1-yl]ethyl]-1-(phenylcarbamoyl)piperidin-4-yl]acetate?
The IUPAC name of 2-[(3R,4S)-3-[2-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-ium-1-yl]ethyl]-1-(phenylcarbamoyl)piperidin-4-yl]acetate (CID 28960005) is 2-[(3R,4S)-3-[2-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-ium-1-yl]ethyl]-1-(phenylcarbamoyl)piperidin-4-yl]acetate.
What is the SMILES notation for 2-[(3R,4S)-3-[2-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-ium-1-yl]ethyl]-1-(phenylcarbamoyl)piperidin-4-yl]acetate?
The canonical SMILES for 2-[(3R,4S)-3-[2-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-ium-1-yl]ethyl]-1-(phenylcarbamoyl)piperidin-4-yl]acetate is O=C([O-])C[C@@H]1CCN(C(=O)Nc2ccccc2)C[C@@H]1CC[NH+]1CCC(n2c(=O)[nH]c3ccccc32)CC1.
What is the InChIKey of 2-[(3R,4S)-3-[2-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-ium-1-yl]ethyl]-1-(phenylcarbamoyl)piperidin-4-yl]acetate?
The InChIKey is ZBXMTBBHZCTSGP-SFTDATJTSA-N. The full InChI is InChI=1S/C28H35N5O4/c34-26(35)18-20-11-17-32(27(36)29-22-6-2-1-3-7-22)19-21(20)10-14-31-15-12-23(13-16-31)33-25-9-5-4-8-24(25)30-28(33)37/h1-9,20-21,23H,10-19H2,(H,29,36)(H,30,37)(H,34,35)/t20-,21-/m0/s1.
What are the key properties of 2-[(3R,4S)-3-[2-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-ium-1-yl]ethyl]-1-(phenylcarbamoyl)piperidin-4-yl]acetate?
2-[(3R,4S)-3-[2-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-ium-1-yl]ethyl]-1-(phenylcarbamoyl)piperidin-4-yl]acetate has a molecular weight of 505.62 g/mol, XLogP of 1.25, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,4S)-3-[2-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-ium-1-yl]ethyl]-1-(phenylcarbamoyl)piperidin-4-yl]acetate is sourced from PubChem (CID 28960005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).