(2S)-1-[[3-(cyclohexylmethyl)-2-(cyclopropylmethylsulfonyl)imidazol-4-yl]methyl]pyrrolidine-2-carboxamide

C20H32N4O3S — CID 42509391

IUPAC(2S)-1-[[3-(cyclohexylmethyl)-2-(cyclopropylmethylsulfonyl)imidazol-4-yl]methyl]pyrrolidine-2-carboxamide
SMILESNC(=O)[C@@H]1CCCN1Cc1cnc(S(=O)(=O)CC2CC2)n1CC1CCCCC1
InChIInChI=1S/C20H32N4O3S/c21-19(25)18-7-4-10-23(18)13-17-11-22-20(28(26,27)14-16-8-9-16)24(17)12-15-5-2-1-3-6-15/h11,15-16,18H,1-10,12-14H2,(H2,21,25)/t18-/m0/s1
InChIKeyBLFZVRLWOVXXEU-SFHVURJKSA-N
MW408.57 g/mol
LogP2.10
Rot. Bonds8

About (2S)-1-[[3-(cyclohexylmethyl)-2-(cyclopropylmethylsulfonyl)imidazol-4-yl]methyl]pyrrolidine-2-carboxamide

(2S)-1-[[3-(cyclohexylmethyl)-2-(cyclopropylmethylsulfonyl)imidazol-4-yl]methyl]pyrrolidine-2-carboxamide (PubChem CID 42509391) has the molecular formula C20H32N4O3S and a molecular weight of 408.57 g/mol. Its IUPAC name is (2S)-1-[[3-(cyclohexylmethyl)-2-(cyclopropylmethylsulfonyl)imidazol-4-yl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[[3-(cyclohexylmethyl)-2-(cyclopropylmethylsulfonyl)imidazol-4-yl]methyl]pyrrolidine-2-carboxamide
PubChem CID42509391
Molecular FormulaC20H32N4O3S
Molecular Weight408.57 g/mol
Exact Mass408.22
IUPAC Name(2S)-1-[[3-(cyclohexylmethyl)-2-(cyclopropylmethylsulfonyl)imidazol-4-yl]methyl]pyrrolidine-2-carboxamide
SMILESNC(=O)[C@@H]1CCCN1Cc1cnc(S(=O)(=O)CC2CC2)n1CC1CCCCC1
InChIInChI=1S/C20H32N4O3S/c21-19(25)18-7-4-10-23(18)13-17-11-22-20(28(26,27)14-16-8-9-16)24(17)12-15-5-2-1-3-6-15/h11,15-16,18H,1-10,12-14H2,(H2,21,25)/t18-/m0/s1
InChIKeyBLFZVRLWOVXXEU-SFHVURJKSA-N
XLogP2.10
TPSA98.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.57
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-{[1-(cyclohexylmethyl)-2-(methylsulfonyl)-1H-imidazol-5-yl]methyl}-3-piperidinecarboxamide
CID 45199276
({1-(cyclohexylmethyl)-2-[(cyclopropylmethyl)sulfonyl]-1H-imidazol-5-yl}methyl)methyl[(1-methyl-1H-imidazol-2-yl)methyl]amine
CID 25287503
1-{[1-(cyclohexylmethyl)-2-(methylsulfonyl)-1H-imidazol-5-yl]methyl}-L-prolinamide
CID 25273965
1-acetyl-4-({1-(cyclohexylmethyl)-2-[(cyclopropylmethyl)sulfonyl]-1H-imidazol-5-yl}methyl)-1,4-diazepane
CID 25274489
5-{[{[1-butyl-2-(ethylsulfonyl)-1H-imidazol-5-yl]methyl}(isopropyl)amino]methyl}-2-pyrrolidinone
CID 45170410
1-[(3R)-1-[[3-(cyclohexylmethyl)-2-(cyclopropylmethylsulfonyl)imidazol-4-yl]methyl]piperidin-3-yl]ethanone
CID 25274226
1-[(3S)-1-[[3-(cyclohexylmethyl)-2-(cyclopropylmethylsulfonyl)imidazol-4-yl]methyl]piperidin-3-yl]ethanone
CID 25274228
1-{[1-butyl-2-(cyclohexylsulfonyl)-1H-imidazol-5-yl]methyl}-4-piperidinecarboxamide
CID 25287027
(4R)-4-[[(3-butyl-2-cyclohexylsulfonylimidazol-4-yl)methyl-methylamino]methyl]-1-ethylpyrrolidin-2-one
CID 26391032
(4S)-4-[[(3-butyl-2-cyclohexylsulfonylimidazol-4-yl)methyl-methylamino]methyl]-1-ethylpyrrolidin-2-one
CID 26391034
(3S)-4-[[2-(cyclohexylmethylsulfonyl)-3-(2-methoxyethyl)imidazol-4-yl]methyl]-3-ethylpiperazin-2-one
CID 26407981
(3R)-4-[[2-(cyclohexylmethylsulfonyl)-3-(2-methoxyethyl)imidazol-4-yl]methyl]-3-ethylpiperazin-2-one
CID 26407983

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[[3-(cyclohexylmethyl)-2-(cyclopropylmethylsulfonyl)imidazol-4-yl]methyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[[3-(cyclohexylmethyl)-2-(cyclopropylmethylsulfonyl)imidazol-4-yl]methyl]pyrrolidine-2-carboxamide (CID 42509391) is (2S)-1-[[3-(cyclohexylmethyl)-2-(cyclopropylmethylsulfonyl)imidazol-4-yl]methyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[[3-(cyclohexylmethyl)-2-(cyclopropylmethylsulfonyl)imidazol-4-yl]methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[[3-(cyclohexylmethyl)-2-(cyclopropylmethylsulfonyl)imidazol-4-yl]methyl]pyrrolidine-2-carboxamide is NC(=O)[C@@H]1CCCN1Cc1cnc(S(=O)(=O)CC2CC2)n1CC1CCCCC1.
What is the InChIKey of (2S)-1-[[3-(cyclohexylmethyl)-2-(cyclopropylmethylsulfonyl)imidazol-4-yl]methyl]pyrrolidine-2-carboxamide?
The InChIKey is BLFZVRLWOVXXEU-SFHVURJKSA-N. The full InChI is InChI=1S/C20H32N4O3S/c21-19(25)18-7-4-10-23(18)13-17-11-22-20(28(26,27)14-16-8-9-16)24(17)12-15-5-2-1-3-6-15/h11,15-16,18H,1-10,12-14H2,(H2,21,25)/t18-/m0/s1.
What are the key properties of (2S)-1-[[3-(cyclohexylmethyl)-2-(cyclopropylmethylsulfonyl)imidazol-4-yl]methyl]pyrrolidine-2-carboxamide?
(2S)-1-[[3-(cyclohexylmethyl)-2-(cyclopropylmethylsulfonyl)imidazol-4-yl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 408.57 g/mol, XLogP of 2.10, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[[3-(cyclohexylmethyl)-2-(cyclopropylmethylsulfonyl)imidazol-4-yl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 42509391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).