(2S)-N-[1-[(2,6-dimethylphenyl)carbamoyl]cyclohexyl]-N-(4-methylphenyl)-5-oxopyrrolidine-2-carboxamide

C27H33N3O3 — CID 92962240

IUPAC(2S)-N-[1-[(2,6-dimethylphenyl)carbamoyl]cyclohexyl]-N-(4-methylphenyl)-5-oxopyrrolidine-2-carboxamide
SMILESCc1ccc(N(C(=O)[C@@H]2CCC(=O)N2)C2(C(=O)Nc3c(C)cccc3C)CCCCC2)cc1
InChIInChI=1S/C27H33N3O3/c1-18-10-12-21(13-11-18)30(25(32)22-14-15-23(31)28-22)27(16-5-4-6-17-27)26(33)29-24-19(2)8-7-9-20(24)3/h7-13,22H,4-6,14-17H2,1-3H3,(H,28,31)(H,29,33)/t22-/m0/s1
InChIKeyFIDRULLSYHWHBD-QFIPXVFZSA-N
MW447.58 g/mol
LogP4.57
Rot. Bonds5

About (2S)-N-[1-[(2,6-dimethylphenyl)carbamoyl]cyclohexyl]-N-(4-methylphenyl)-5-oxopyrrolidine-2-carboxamide

(2S)-N-[1-[(2,6-dimethylphenyl)carbamoyl]cyclohexyl]-N-(4-methylphenyl)-5-oxopyrrolidine-2-carboxamide (PubChem CID 92962240) has the molecular formula C27H33N3O3 and a molecular weight of 447.58 g/mol. Its IUPAC name is (2S)-N-[1-[(2,6-dimethylphenyl)carbamoyl]cyclohexyl]-N-(4-methylphenyl)-5-oxopyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[1-[(2,6-dimethylphenyl)carbamoyl]cyclohexyl]-N-(4-methylphenyl)-5-oxopyrrolidine-2-carboxamide
PubChem CID92962240
Molecular FormulaC27H33N3O3
Molecular Weight447.58 g/mol
Exact Mass447.25
IUPAC Name(2S)-N-[1-[(2,6-dimethylphenyl)carbamoyl]cyclohexyl]-N-(4-methylphenyl)-5-oxopyrrolidine-2-carboxamide
SMILESCc1ccc(N(C(=O)[C@@H]2CCC(=O)N2)C2(C(=O)Nc3c(C)cccc3C)CCCCC2)cc1
InChIInChI=1S/C27H33N3O3/c1-18-10-12-21(13-11-18)30(25(32)22-14-15-23(31)28-22)27(16-5-4-6-17-27)26(33)29-24-19(2)8-7-9-20(24)3/h7-13,22H,4-6,14-17H2,1-3H3,(H,28,31)(H,29,33)/t22-/m0/s1
InChIKeyFIDRULLSYHWHBD-QFIPXVFZSA-N
XLogP4.57
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.58
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[1-[(2,6-dimethylphenyl)carbamoyl]cyclohexyl]-N-(4-methylphenyl)-5-oxopyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-[1-[(2,6-dimethylphenyl)carbamoyl]cyclohexyl]-N-(4-methylphenyl)-5-oxopyrrolidine-2-carboxamide (CID 92962240) is (2S)-N-[1-[(2,6-dimethylphenyl)carbamoyl]cyclohexyl]-N-(4-methylphenyl)-5-oxopyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[1-[(2,6-dimethylphenyl)carbamoyl]cyclohexyl]-N-(4-methylphenyl)-5-oxopyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-[1-[(2,6-dimethylphenyl)carbamoyl]cyclohexyl]-N-(4-methylphenyl)-5-oxopyrrolidine-2-carboxamide is Cc1ccc(N(C(=O)[C@@H]2CCC(=O)N2)C2(C(=O)Nc3c(C)cccc3C)CCCCC2)cc1.
What is the InChIKey of (2S)-N-[1-[(2,6-dimethylphenyl)carbamoyl]cyclohexyl]-N-(4-methylphenyl)-5-oxopyrrolidine-2-carboxamide?
The InChIKey is FIDRULLSYHWHBD-QFIPXVFZSA-N. The full InChI is InChI=1S/C27H33N3O3/c1-18-10-12-21(13-11-18)30(25(32)22-14-15-23(31)28-22)27(16-5-4-6-17-27)26(33)29-24-19(2)8-7-9-20(24)3/h7-13,22H,4-6,14-17H2,1-3H3,(H,28,31)(H,29,33)/t22-/m0/s1.
What are the key properties of (2S)-N-[1-[(2,6-dimethylphenyl)carbamoyl]cyclohexyl]-N-(4-methylphenyl)-5-oxopyrrolidine-2-carboxamide?
(2S)-N-[1-[(2,6-dimethylphenyl)carbamoyl]cyclohexyl]-N-(4-methylphenyl)-5-oxopyrrolidine-2-carboxamide has a molecular weight of 447.58 g/mol, XLogP of 4.57, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[1-[(2,6-dimethylphenyl)carbamoyl]cyclohexyl]-N-(4-methylphenyl)-5-oxopyrrolidine-2-carboxamide is sourced from PubChem (CID 92962240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).