(2R)-2-(3,4-dichlorophenyl)-N-[(1S)-1-(3,4-dichlorophenyl)-2-hydroxyethyl]-2-methyl-5-[4-(2-oxopyrrolidin-1-yl)cyclohexyl]pentanamide

C30H36Cl4N2O3 — CID 143775943

IUPAC(2R)-2-(3,4-dichlorophenyl)-N-[(1S)-1-(3,4-dichlorophenyl)-2-hydroxyethyl]-2-methyl-5-[4-(2-oxopyrrolidin-1-yl)cyclohexyl]pentanamide
SMILESC[C@](CCCC1CCC(N2CCCC2=O)CC1)(C(=O)N[C@H](CO)c1ccc(Cl)c(Cl)c1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C30H36Cl4N2O3/c1-30(21-9-13-24(32)26(34)17-21,29(39)35-27(18-37)20-8-12-23(31)25(33)16-20)14-2-4-19-6-10-22(11-7-19)36-15-3-5-28(36)38/h8-9,12-13,16-17,19,22,27,37H,2-7,10-11,14-15,18H2,1H3,(H,35,39)/t19?,22?,27-,30-/m1/s1
InChIKeyQITNKBYLHXUFQY-OOIYCABWSA-N
MW614.44 g/mol
LogP7.76
Rot. Bonds10

About (2R)-2-(3,4-dichlorophenyl)-N-[(1S)-1-(3,4-dichlorophenyl)-2-hydroxyethyl]-2-methyl-5-[4-(2-oxopyrrolidin-1-yl)cyclohexyl]pentanamide

(2R)-2-(3,4-dichlorophenyl)-N-[(1S)-1-(3,4-dichlorophenyl)-2-hydroxyethyl]-2-methyl-5-[4-(2-oxopyrrolidin-1-yl)cyclohexyl]pentanamide (PubChem CID 143775943) has the molecular formula C30H36Cl4N2O3 and a molecular weight of 614.44 g/mol. Its IUPAC name is (2R)-2-(3,4-dichlorophenyl)-N-[(1S)-1-(3,4-dichlorophenyl)-2-hydroxyethyl]-2-methyl-5-[4-(2-oxopyrrolidin-1-yl)cyclohexyl]pentanamide.

Molecular Properties

Compound Name(2R)-2-(3,4-dichlorophenyl)-N-[(1S)-1-(3,4-dichlorophenyl)-2-hydroxyethyl]-2-methyl-5-[4-(2-oxopyrrolidin-1-yl)cyclohexyl]pentanamide
PubChem CID143775943
Molecular FormulaC30H36Cl4N2O3
Molecular Weight614.44 g/mol
Exact Mass612.15
IUPAC Name(2R)-2-(3,4-dichlorophenyl)-N-[(1S)-1-(3,4-dichlorophenyl)-2-hydroxyethyl]-2-methyl-5-[4-(2-oxopyrrolidin-1-yl)cyclohexyl]pentanamide
SMILESC[C@](CCCC1CCC(N2CCCC2=O)CC1)(C(=O)N[C@H](CO)c1ccc(Cl)c(Cl)c1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C30H36Cl4N2O3/c1-30(21-9-13-24(32)26(34)17-21,29(39)35-27(18-37)20-8-12-23(31)25(33)16-20)14-2-4-19-6-10-22(11-7-19)36-15-3-5-28(36)38/h8-9,12-13,16-17,19,22,27,37H,2-7,10-11,14-15,18H2,1H3,(H,35,39)/t19?,22?,27-,30-/m1/s1
InChIKeyQITNKBYLHXUFQY-OOIYCABWSA-N
XLogP7.76
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.44
LogP ≤ 57.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(1R)-1-(4-chloro-3-hydroxyphenyl)-2-hydroxyethyl]-2-(3,4-dichlorophenyl)-2-methylpentanamide
CID 143775970
N'-[(2-chlorophenyl)methyl]-2,6-bis(3,4-dichlorophenyl)-N,N',2,6-tetramethyl-N-[(4-methylphenyl)methyl]-4-[4-(2-oxopyrrolidin-1-yl)piperidin-1-yl]-3-[[4-(2-oxopyrrolidin-1-yl)piperidin-1-yl]methyl]heptanediamide;2-(3,4-dichlorophenyl)-N-[1-(3,4-dichlorophenyl)-2-hydroxyethyl]-2-methyl-4-[4-(2-oxopyrrolidin-1-yl)piperidin-1-yl]butanamide
CID 87518334
4-(4-acetamidopiperidin-1-yl)-2-(3,4-dichlorophenyl)-N-[(1S)-1-(4-fluorophenyl)-2-hydroxyethyl]-2-methylbutanamide
CID 58119960
2-(3,4-dichlorophenyl)-N-[1-(4-fluorophenyl)-2-hydroxyethyl]-2-methyl-4-(4-methylsulfonylpiperazin-1-yl)butanamide
CID 76580957
4-[4-[acetyl(2-methoxyethyl)amino]piperidin-1-yl]-N-[1-(4-chlorophenyl)-2-hydroxyethyl]-2-(3,4-dichlorophenyl)-2-methylbutanamide
CID 66646116
(2R)-2-(4-chloro-3-methylphenyl)-2-methyl-6-[4-[(2-oxocyclohexyl)methyl]cyclohexyl]-N-[(1R)-1-phenylpropyl]hexanamide
CID 143776060
1-[1-[2-(3,4-dichlorophenoxy)acetyl]piperidin-4-yl]pyrrolidin-2-one
CID 154747804
2-(4-chloro-3-methylphenyl)-2-methyl-N-[(1S)-1-phenylpropyl]pentanamide;1-heptan-4-ylpyrrolidin-2-one
CID 143776051
N-[(1R)-1-(4-chloro-3-hydroxyphenyl)-2-hydroxyethyl]-2-(3,4-dichlorophenyl)-2-methylpentanamide;N-heptan-4-yl-N-(2-methoxyethyl)acetamide
CID 143775969
N-[(1R)-1-(4-chloro-3-hydroxyphenyl)ethyl]-2-(3,4-dichlorophenyl)-2-methylpentanamide
CID 143776033
4-[4-[acetyl(2-methoxyethyl)amino]piperidin-1-yl]-2-(3,4-dichlorophenyl)-2-methyl-N-(1-phenylpropyl)butanamide
CID 74433427
2-(3,4-dichlorophenyl)-2-methyl-N-[(1S)-1-phenylpropyl]pentanamide;ethane;4-methylheptane;propan-2-one
CID 143775959

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(3,4-dichlorophenyl)-N-[(1S)-1-(3,4-dichlorophenyl)-2-hydroxyethyl]-2-methyl-5-[4-(2-oxopyrrolidin-1-yl)cyclohexyl]pentanamide?
The IUPAC name of (2R)-2-(3,4-dichlorophenyl)-N-[(1S)-1-(3,4-dichlorophenyl)-2-hydroxyethyl]-2-methyl-5-[4-(2-oxopyrrolidin-1-yl)cyclohexyl]pentanamide (CID 143775943) is (2R)-2-(3,4-dichlorophenyl)-N-[(1S)-1-(3,4-dichlorophenyl)-2-hydroxyethyl]-2-methyl-5-[4-(2-oxopyrrolidin-1-yl)cyclohexyl]pentanamide.
What is the SMILES notation for (2R)-2-(3,4-dichlorophenyl)-N-[(1S)-1-(3,4-dichlorophenyl)-2-hydroxyethyl]-2-methyl-5-[4-(2-oxopyrrolidin-1-yl)cyclohexyl]pentanamide?
The canonical SMILES for (2R)-2-(3,4-dichlorophenyl)-N-[(1S)-1-(3,4-dichlorophenyl)-2-hydroxyethyl]-2-methyl-5-[4-(2-oxopyrrolidin-1-yl)cyclohexyl]pentanamide is C[C@](CCCC1CCC(N2CCCC2=O)CC1)(C(=O)N[C@H](CO)c1ccc(Cl)c(Cl)c1)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of (2R)-2-(3,4-dichlorophenyl)-N-[(1S)-1-(3,4-dichlorophenyl)-2-hydroxyethyl]-2-methyl-5-[4-(2-oxopyrrolidin-1-yl)cyclohexyl]pentanamide?
The InChIKey is QITNKBYLHXUFQY-OOIYCABWSA-N. The full InChI is InChI=1S/C30H36Cl4N2O3/c1-30(21-9-13-24(32)26(34)17-21,29(39)35-27(18-37)20-8-12-23(31)25(33)16-20)14-2-4-19-6-10-22(11-7-19)36-15-3-5-28(36)38/h8-9,12-13,16-17,19,22,27,37H,2-7,10-11,14-15,18H2,1H3,(H,35,39)/t19?,22?,27-,30-/m1/s1.
What are the key properties of (2R)-2-(3,4-dichlorophenyl)-N-[(1S)-1-(3,4-dichlorophenyl)-2-hydroxyethyl]-2-methyl-5-[4-(2-oxopyrrolidin-1-yl)cyclohexyl]pentanamide?
(2R)-2-(3,4-dichlorophenyl)-N-[(1S)-1-(3,4-dichlorophenyl)-2-hydroxyethyl]-2-methyl-5-[4-(2-oxopyrrolidin-1-yl)cyclohexyl]pentanamide has a molecular weight of 614.44 g/mol, XLogP of 7.76, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(3,4-dichlorophenyl)-N-[(1S)-1-(3,4-dichlorophenyl)-2-hydroxyethyl]-2-methyl-5-[4-(2-oxopyrrolidin-1-yl)cyclohexyl]pentanamide is sourced from PubChem (CID 143775943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).