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

C26H38N4O4 — CID 28959976

IUPAC2-[(3R,4S)-1-(2,2-dimethylpropanoyl)-3-[2-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]ethyl]piperidin-4-yl]acetic acid
SMILESCC(C)(C)C(=O)N1CC[C@@H](CC(=O)O)[C@@H](CCN2CCC(n3c(=O)[nH]c4ccccc43)CC2)C1
InChIInChI=1S/C26H38N4O4/c1-26(2,3)24(33)29-15-9-18(16-23(31)32)19(17-29)8-12-28-13-10-20(11-14-28)30-22-7-5-4-6-21(22)27-25(30)34/h4-7,18-20H,8-17H2,1-3H3,(H,27,34)(H,31,32)/t18-,19-/m0/s1
InChIKeyXWEFRYBCOPMICC-OALUTQOASA-N
MW470.61 g/mol
LogP3.34
Rot. Bonds6

About 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

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 (PubChem CID 28959976) has the molecular formula C26H38N4O4 and a molecular weight of 470.61 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[(3R,4S)-1-(2,2-dimethylpropanoyl)-3-[2-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]ethyl]piperidin-4-yl]acetic acid
PubChem CID28959976
Molecular FormulaC26H38N4O4
Molecular Weight470.61 g/mol
Exact Mass470.29
IUPAC Name2-[(3R,4S)-1-(2,2-dimethylpropanoyl)-3-[2-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]ethyl]piperidin-4-yl]acetic acid
SMILESCC(C)(C)C(=O)N1CC[C@@H](CC(=O)O)[C@@H](CCN2CCC(n3c(=O)[nH]c4ccccc43)CC2)C1
InChIInChI=1S/C26H38N4O4/c1-26(2,3)24(33)29-15-9-18(16-23(31)32)19(17-29)8-12-28-13-10-20(11-14-28)30-22-7-5-4-6-21(22)27-25(30)34/h4-7,18-20H,8-17H2,1-3H3,(H,27,34)(H,31,32)/t18-,19-/m0/s1
InChIKeyXWEFRYBCOPMICC-OALUTQOASA-N
XLogP3.34
TPSA98.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.61
LogP ≤ 53.34
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
N-[(3-hydroxyquinoxalin-1(2H)-yl)carbonyl]-L-valyl-D-proline
CID 7097396
(S)-1-((S)-3-methyl-2-(3-oxo-1,2,3,4-tetrahydroquinoxaline-1-carboxamido)butanoyl)pyrrolidine-2-carboxylic acid
CID 7097638
(3-Hydroxy-1,2-dihydroquinoxaline-1-carbonyl)-L-leucyl-L-proline
CID 11876987
(R)-1-((2S,3S)-2-(3-hydroxy-1,2-dihydroquinoxaline-1-carboxamido)-3-methylpentanoyl)pyrrolidine-2-carboxylic acid
CID 16406391
(S)-1-((S)-2-((S)-2-isopropyl-3-oxo-1,2,3,4-tetrahydroquinoxaline-1-carboxamido)-3-methylbutanoyl)pyrrolidine-2-carboxylic acid
CID 16406858
(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
(S)-1-((2S,3S)-3-methyl-2-(3-oxo-1,2,3,4-tetrahydroquinoxaline-1-carboxamido)pentanoyl)pyrrolidine-2-carboxylic acid
CID 16406355
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
3-[1-(1-methylpiperidine-4-carbonyl)piperidin-4-yl]-1H-benzimidazol-2-one
CID 58863178

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)C(=O)N1CC[C@@H](CC(=O)O)[C@@H](CCN2CCC(n3c(=O)[nH]c4ccccc43)CC2)C1.
What is the InChIKey of 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?
The InChIKey is XWEFRYBCOPMICC-OALUTQOASA-N. The full InChI is InChI=1S/C26H38N4O4/c1-26(2,3)24(33)29-15-9-18(16-23(31)32)19(17-29)8-12-28-13-10-20(11-14-28)30-22-7-5-4-6-21(22)27-25(30)34/h4-7,18-20H,8-17H2,1-3H3,(H,27,34)(H,31,32)/t18-,19-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 470.61 g/mol, XLogP of 3.34, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 28959976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).