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

C26H36N4O4 — CID 28959995

IUPAC2-[(3R,4S)-1-(cyclobutanecarbonyl)-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)C2CCC2)C[C@@H]1CCN1CCC(n2c(=O)[nH]c3ccccc32)CC1
InChIInChI=1S/C26H36N4O4/c31-24(32)16-19-9-15-29(25(33)18-4-3-5-18)17-20(19)8-12-28-13-10-21(11-14-28)30-23-7-2-1-6-22(23)27-26(30)34/h1-2,6-7,18-21H,3-5,8-17H2,(H,27,34)(H,31,32)/t19-,20-/m0/s1
InChIKeyRNDDBRGUZCOEFS-PMACEKPBSA-N
MW468.60 g/mol
LogP3.10
Rot. Bonds7

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

2-[(3R,4S)-1-(cyclobutanecarbonyl)-3-[2-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]ethyl]piperidin-4-yl]acetic acid (PubChem CID 28959995) has the molecular formula C26H36N4O4 and a molecular weight of 468.60 g/mol. Its IUPAC name is 2-[(3R,4S)-1-(cyclobutanecarbonyl)-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-(cyclobutanecarbonyl)-3-[2-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]ethyl]piperidin-4-yl]acetic acid
PubChem CID28959995
Molecular FormulaC26H36N4O4
Molecular Weight468.60 g/mol
Exact Mass468.27
IUPAC Name2-[(3R,4S)-1-(cyclobutanecarbonyl)-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)C2CCC2)C[C@@H]1CCN1CCC(n2c(=O)[nH]c3ccccc32)CC1
InChIInChI=1S/C26H36N4O4/c31-24(32)16-19-9-15-29(25(33)18-4-3-5-18)17-20(19)8-12-28-13-10-21(11-14-28)30-23-7-2-1-6-22(23)27-26(30)34/h1-2,6-7,18-21H,3-5,8-17H2,(H,27,34)(H,31,32)/t19-,20-/m0/s1
InChIKeyRNDDBRGUZCOEFS-PMACEKPBSA-N
XLogP3.10
TPSA98.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.60
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-((4-((((3-isopropyl-2-oxo-2,3-dihydro-1H-benzimidazol-1-yl)carbonyl)amino)methyl)piperidin-1-yl)methyl)cyclobutanecarboxylic acid
CID 11661892
(R)-1-((S)-2-((S)-2-isopropyl-3-oxo-1,2,3,4-tetrahydroquinoxaline-1-carboxamido)-4-methylpentanoyl)pyrrolidine-2-carboxylic acid
CID 16406685
(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
2-[(3R,4S)-3-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-1-(phenylcarbamoyl)piperidin-4-yl]acetic acid
CID 25313370
2-[(3R,4S)-1-(cyclohexylcarbamoyl)-3-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]piperidin-4-yl]acetic acid
CID 28959971
2-[(3R,4S)-3-[2-[(2S)-2-carbamoylpyrrolidin-1-yl]ethyl]-1-(phenylcarbamoyl)piperidin-4-yl]acetic acid
CID 28959689
2-[(3R,4S)-1-(phenylcarbamoyl)-3-(2-piperidin-1-ylethyl)piperidin-4-yl]acetic acid
CID 28959759
2-[(3R,4S)-1-(2,2-dimethylpropanoyl)-3-[2-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]ethyl]piperidin-4-yl]acetic acid
CID 28959976
2-[(3R,4S)-1-(2-methoxyacetyl)-3-[2-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]ethyl]piperidin-4-yl]acetic acid
CID 28959984
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
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
2-[(3R,4S)-3-[2-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]ethyl]-1-(phenylcarbamoyl)piperidin-4-yl]acetic acid
CID 28960006

Frequently Asked Questions

What is the IUPAC name of 2-[(3R,4S)-1-(cyclobutanecarbonyl)-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-(cyclobutanecarbonyl)-3-[2-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]ethyl]piperidin-4-yl]acetic acid (CID 28959995) is 2-[(3R,4S)-1-(cyclobutanecarbonyl)-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-(cyclobutanecarbonyl)-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-(cyclobutanecarbonyl)-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)C2CCC2)C[C@@H]1CCN1CCC(n2c(=O)[nH]c3ccccc32)CC1.
What is the InChIKey of 2-[(3R,4S)-1-(cyclobutanecarbonyl)-3-[2-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]ethyl]piperidin-4-yl]acetic acid?
The InChIKey is RNDDBRGUZCOEFS-PMACEKPBSA-N. The full InChI is InChI=1S/C26H36N4O4/c31-24(32)16-19-9-15-29(25(33)18-4-3-5-18)17-20(19)8-12-28-13-10-21(11-14-28)30-23-7-2-1-6-22(23)27-26(30)34/h1-2,6-7,18-21H,3-5,8-17H2,(H,27,34)(H,31,32)/t19-,20-/m0/s1.
What are the key properties of 2-[(3R,4S)-1-(cyclobutanecarbonyl)-3-[2-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]ethyl]piperidin-4-yl]acetic acid?
2-[(3R,4S)-1-(cyclobutanecarbonyl)-3-[2-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]ethyl]piperidin-4-yl]acetic acid has a molecular weight of 468.60 g/mol, XLogP of 3.10, 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-(cyclobutanecarbonyl)-3-[2-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]ethyl]piperidin-4-yl]acetic acid is sourced from PubChem (CID 28959995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).