(3R,4R)-1-acetyl-4-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2,4-triazol-3-yl]-N-(2,4-dimethylphenyl)pyrrolidine-3-carboxamide

C28H39N5O2 — CID 121345502

IUPAC(3R,4R)-1-acetyl-4-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2,4-triazol-3-yl]-N-(2,4-dimethylphenyl)pyrrolidine-3-carboxamide
SMILESCC(=O)N1C[C@H](C(=O)Nc2ccc(C)cc2C)[C@@H](c2nnc(C3CC(CC(C)C)C3)n2C2CC2)C1
InChIInChI=1S/C28H39N5O2/c1-16(2)10-20-12-21(13-20)26-30-31-27(33(26)22-7-8-22)23-14-32(19(5)34)15-24(23)28(35)29-25-9-6-17(3)11-18(25)4/h6,9,11,16,20-24H,7-8,10,12-15H2,1-5H3,(H,29,35)/t20?,21?,23-,24-/m0/s1
InChIKeyNRAQMBSBKYAKMR-SHNULKBRSA-N
MW477.65 g/mol
LogP4.97
Rot. Bonds7

About (3R,4R)-1-acetyl-4-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2,4-triazol-3-yl]-N-(2,4-dimethylphenyl)pyrrolidine-3-carboxamide

(3R,4R)-1-acetyl-4-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2,4-triazol-3-yl]-N-(2,4-dimethylphenyl)pyrrolidine-3-carboxamide (PubChem CID 121345502) has the molecular formula C28H39N5O2 and a molecular weight of 477.65 g/mol. Its IUPAC name is (3R,4R)-1-acetyl-4-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2,4-triazol-3-yl]-N-(2,4-dimethylphenyl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3R,4R)-1-acetyl-4-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2,4-triazol-3-yl]-N-(2,4-dimethylphenyl)pyrrolidine-3-carboxamide
PubChem CID121345502
Molecular FormulaC28H39N5O2
Molecular Weight477.65 g/mol
Exact Mass477.31
IUPAC Name(3R,4R)-1-acetyl-4-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2,4-triazol-3-yl]-N-(2,4-dimethylphenyl)pyrrolidine-3-carboxamide
SMILESCC(=O)N1C[C@H](C(=O)Nc2ccc(C)cc2C)[C@@H](c2nnc(C3CC(CC(C)C)C3)n2C2CC2)C1
InChIInChI=1S/C28H39N5O2/c1-16(2)10-20-12-21(13-20)26-30-31-27(33(26)22-7-8-22)23-14-32(19(5)34)15-24(23)28(35)29-25-9-6-17(3)11-18(25)4/h6,9,11,16,20-24H,7-8,10,12-15H2,1-5H3,(H,29,35)/t20?,21?,23-,24-/m0/s1
InChIKeyNRAQMBSBKYAKMR-SHNULKBRSA-N
XLogP4.97
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.65
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(1S,2S,4S)-2-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2,4-triazol-3-yl]-N-(2,4-dimethylphenyl)-4-hydroxycyclopentane-1-carboxamide
CID 90130762
3-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2,4-triazol-3-yl]-N-(2,4-dimethylphenyl)propanamide
CID 90130771
3-[4-cyclopropyl-5-(4-methylpentyl)-1,2,4-triazol-3-yl]-N-(2,4-dimethylphenyl)propanamide
CID 121345804
3-[5-(2-cyclohexylethyl)-4-cyclopropyl-1,2,4-triazol-3-yl]-N-(2,4-dimethylphenyl)propanamide
CID 121345862
3-[5-(2-cyclohexylethyl)-4-(2,2-difluorocyclopropyl)-1,2,4-triazol-3-yl]-N-(2,4-dimethylphenyl)propanamide
CID 121345920
(3R,4S)-4-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2,4-triazol-3-yl]-N-(2,4-dimethylphenyl)-1-methylpiperidine-3-carboxamide
CID 121346140
3-[5-(2-cyclohexylethyl)-4-ethyl-1,2,4-triazol-3-yl]-N-(2,4-dimethylphenyl)propanamide
CID 121346173
3-[4-cyclopropyl-5-(4-methylpentyl)-1,2,4-triazol-3-yl]-N-(2,4-dimethylphenyl)-5-hydroxypentanamide
CID 121346222
3-[4-cyclopropyl-5-[4-(2-methylpropyl)phenyl]-1,2,4-triazol-3-yl]-N-(2,4-dimethylphenyl)propanamide
CID 121346230
3-[4-cyclopropyl-5-(4-methylpentyl)-1,2,4-triazol-3-yl]-N-(2,4-dimethylphenyl)-N',N'-dimethylhexanediamide
CID 121345503
3-[4-cyclopropyl-5-(4,4-dimethylpentyl)-1,2,4-triazol-3-yl]-N-(2,4-dimethylphenyl)propanamide
CID 121345902
3-[4-cyclopropyl-5-(4-methylpentyl)-1,2,4-triazol-3-yl]-N-(2,4-dimethylphenyl)-N'-methylhexanediamide
CID 121345913

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-1-acetyl-4-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2,4-triazol-3-yl]-N-(2,4-dimethylphenyl)pyrrolidine-3-carboxamide?
The IUPAC name of (3R,4R)-1-acetyl-4-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2,4-triazol-3-yl]-N-(2,4-dimethylphenyl)pyrrolidine-3-carboxamide (CID 121345502) is (3R,4R)-1-acetyl-4-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2,4-triazol-3-yl]-N-(2,4-dimethylphenyl)pyrrolidine-3-carboxamide.
What is the SMILES notation for (3R,4R)-1-acetyl-4-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2,4-triazol-3-yl]-N-(2,4-dimethylphenyl)pyrrolidine-3-carboxamide?
The canonical SMILES for (3R,4R)-1-acetyl-4-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2,4-triazol-3-yl]-N-(2,4-dimethylphenyl)pyrrolidine-3-carboxamide is CC(=O)N1C[C@H](C(=O)Nc2ccc(C)cc2C)[C@@H](c2nnc(C3CC(CC(C)C)C3)n2C2CC2)C1.
What is the InChIKey of (3R,4R)-1-acetyl-4-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2,4-triazol-3-yl]-N-(2,4-dimethylphenyl)pyrrolidine-3-carboxamide?
The InChIKey is NRAQMBSBKYAKMR-SHNULKBRSA-N. The full InChI is InChI=1S/C28H39N5O2/c1-16(2)10-20-12-21(13-20)26-30-31-27(33(26)22-7-8-22)23-14-32(19(5)34)15-24(23)28(35)29-25-9-6-17(3)11-18(25)4/h6,9,11,16,20-24H,7-8,10,12-15H2,1-5H3,(H,29,35)/t20?,21?,23-,24-/m0/s1.
What are the key properties of (3R,4R)-1-acetyl-4-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2,4-triazol-3-yl]-N-(2,4-dimethylphenyl)pyrrolidine-3-carboxamide?
(3R,4R)-1-acetyl-4-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2,4-triazol-3-yl]-N-(2,4-dimethylphenyl)pyrrolidine-3-carboxamide has a molecular weight of 477.65 g/mol, XLogP of 4.97, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-1-acetyl-4-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2,4-triazol-3-yl]-N-(2,4-dimethylphenyl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 121345502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).