methyl N-[(2S)-1-[(2S)-2-[5-(2,4-dichlorophenyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C20H24Cl2N4O3 — CID 71580825

IUPACmethyl N-[(2S)-1-[(2S)-2-[5-(2,4-dichlorophenyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCOC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(Cl)cc2Cl)[nH]1)C(C)C
InChIInChI=1S/C20H24Cl2N4O3/c1-11(2)17(25-20(28)29-3)19(27)26-8-4-5-16(26)18-23-10-15(24-18)13-7-6-12(21)9-14(13)22/h6-7,9-11,16-17H,4-5,8H2,1-3H3,(H,23,24)(H,25,28)/t16-,17-/m0/s1
InChIKeyLHVRISIBNRKJFR-IRXDYDNUSA-N
MW439.34 g/mol
LogP4.43
Rot. Bonds5

About methyl N-[(2S)-1-[(2S)-2-[5-(2,4-dichlorophenyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-1-[(2S)-2-[5-(2,4-dichlorophenyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 71580825) has the molecular formula C20H24Cl2N4O3 and a molecular weight of 439.34 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(2S)-2-[5-(2,4-dichlorophenyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(2S)-1-[(2S)-2-[5-(2,4-dichlorophenyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
PubChem CID71580825
Molecular FormulaC20H24Cl2N4O3
Molecular Weight439.34 g/mol
Exact Mass438.12
IUPAC Namemethyl N-[(2S)-1-[(2S)-2-[5-(2,4-dichlorophenyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCOC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(Cl)cc2Cl)[nH]1)C(C)C
InChIInChI=1S/C20H24Cl2N4O3/c1-11(2)17(25-20(28)29-3)19(27)26-8-4-5-16(26)18-23-10-15(24-18)13-7-6-12(21)9-14(13)22/h6-7,9-11,16-17H,4-5,8H2,1-3H3,(H,23,24)(H,25,28)/t16-,17-/m0/s1
InChIKeyLHVRISIBNRKJFR-IRXDYDNUSA-N
XLogP4.43
TPSA87.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.34
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze methyl N-[(2S)-1-[(2S)-2-[5-(2,4-dichlorophenyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate with MolForge

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Related Compounds

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methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[5-(4-phenylphenyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate
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methyl N-[(2S)-4-methyl-1-oxo-1-[(2S)-2-[5-(4-phenylphenyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]pentan-2-yl]carbamate
CID 68046294
methyl N-[(2S)-1-[(2S)-2-[5-(4-aminophenyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
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methyl N-[(2S)-1-[(2S)-2-[5-(4-azidophenyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
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3-(4-Chloro-phenyl)-1-[(1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-pyrimidin-4-ylcarbamoyl)-methyl]-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium
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1-[(4-chlorophenyl)methyl]-N-[(5-methyl-1H-imidazol-2-yl)methyl]-6-oxopiperidine-3-carboxamide
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methyl N-[(2S)-1-[(2S)-2-[4-(4-azidophenyl)-5-chloro-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 71580908

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[(2S)-2-[5-(2,4-dichlorophenyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of methyl N-[(2S)-1-[(2S)-2-[5-(2,4-dichlorophenyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 71580825) is methyl N-[(2S)-1-[(2S)-2-[5-(2,4-dichlorophenyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for methyl N-[(2S)-1-[(2S)-2-[5-(2,4-dichlorophenyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for methyl N-[(2S)-1-[(2S)-2-[5-(2,4-dichlorophenyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(Cl)cc2Cl)[nH]1)C(C)C.
What is the InChIKey of methyl N-[(2S)-1-[(2S)-2-[5-(2,4-dichlorophenyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The InChIKey is LHVRISIBNRKJFR-IRXDYDNUSA-N. The full InChI is InChI=1S/C20H24Cl2N4O3/c1-11(2)17(25-20(28)29-3)19(27)26-8-4-5-16(26)18-23-10-15(24-18)13-7-6-12(21)9-14(13)22/h6-7,9-11,16-17H,4-5,8H2,1-3H3,(H,23,24)(H,25,28)/t16-,17-/m0/s1.
What are the key properties of methyl N-[(2S)-1-[(2S)-2-[5-(2,4-dichlorophenyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
methyl N-[(2S)-1-[(2S)-2-[5-(2,4-dichlorophenyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 439.34 g/mol, XLogP of 4.43, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(2S)-1-[(2S)-2-[5-(2,4-dichlorophenyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 71580825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).