N-[(2S)-6-hydroxy-6-methylheptan-2-yl]-3-[(2R)-2-[(4-methylphenyl)methyl]-5-oxopyrrolidin-2-yl]propanamide

C23H36N2O3 — CID 26280343

IUPACN-[(2S)-6-hydroxy-6-methylheptan-2-yl]-3-[(2R)-2-[(4-methylphenyl)methyl]-5-oxopyrrolidin-2-yl]propanamide
SMILESCc1ccc(C[C@]2(CCC(=O)N[C@@H](C)CCCC(C)(C)O)CCC(=O)N2)cc1
InChIInChI=1S/C23H36N2O3/c1-17-7-9-19(10-8-17)16-23(15-12-21(27)25-23)14-11-20(26)24-18(2)6-5-13-22(3,4)28/h7-10,18,28H,5-6,11-16H2,1-4H3,(H,24,26)(H,25,27)/t18-,23-/m0/s1
InChIKeyBGCUKHGUWTZRDI-MBSDFSHPSA-N
MW388.55 g/mol
LogP3.41
Rot. Bonds10

About N-[(2S)-6-hydroxy-6-methylheptan-2-yl]-3-[(2R)-2-[(4-methylphenyl)methyl]-5-oxopyrrolidin-2-yl]propanamide

N-[(2S)-6-hydroxy-6-methylheptan-2-yl]-3-[(2R)-2-[(4-methylphenyl)methyl]-5-oxopyrrolidin-2-yl]propanamide (PubChem CID 26280343) has the molecular formula C23H36N2O3 and a molecular weight of 388.55 g/mol. Its IUPAC name is N-[(2S)-6-hydroxy-6-methylheptan-2-yl]-3-[(2R)-2-[(4-methylphenyl)methyl]-5-oxopyrrolidin-2-yl]propanamide.

Molecular Properties

Compound NameN-[(2S)-6-hydroxy-6-methylheptan-2-yl]-3-[(2R)-2-[(4-methylphenyl)methyl]-5-oxopyrrolidin-2-yl]propanamide
PubChem CID26280343
Molecular FormulaC23H36N2O3
Molecular Weight388.55 g/mol
Exact Mass388.27
IUPAC NameN-[(2S)-6-hydroxy-6-methylheptan-2-yl]-3-[(2R)-2-[(4-methylphenyl)methyl]-5-oxopyrrolidin-2-yl]propanamide
SMILESCc1ccc(C[C@]2(CCC(=O)N[C@@H](C)CCCC(C)(C)O)CCC(=O)N2)cc1
InChIInChI=1S/C23H36N2O3/c1-17-7-9-19(10-8-17)16-23(15-12-21(27)25-23)14-11-20(26)24-18(2)6-5-13-22(3,4)28/h7-10,18,28H,5-6,11-16H2,1-4H3,(H,24,26)(H,25,27)/t18-,23-/m0/s1
InChIKeyBGCUKHGUWTZRDI-MBSDFSHPSA-N
XLogP3.41
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.55
LogP ≤ 53.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-6-hydroxy-6-methylheptan-2-yl]-3-[(2R)-2-[(4-methylphenyl)methyl]-5-oxopyrrolidin-2-yl]propanamide?
The IUPAC name of N-[(2S)-6-hydroxy-6-methylheptan-2-yl]-3-[(2R)-2-[(4-methylphenyl)methyl]-5-oxopyrrolidin-2-yl]propanamide (CID 26280343) is N-[(2S)-6-hydroxy-6-methylheptan-2-yl]-3-[(2R)-2-[(4-methylphenyl)methyl]-5-oxopyrrolidin-2-yl]propanamide.
What is the SMILES notation for N-[(2S)-6-hydroxy-6-methylheptan-2-yl]-3-[(2R)-2-[(4-methylphenyl)methyl]-5-oxopyrrolidin-2-yl]propanamide?
The canonical SMILES for N-[(2S)-6-hydroxy-6-methylheptan-2-yl]-3-[(2R)-2-[(4-methylphenyl)methyl]-5-oxopyrrolidin-2-yl]propanamide is Cc1ccc(C[C@]2(CCC(=O)N[C@@H](C)CCCC(C)(C)O)CCC(=O)N2)cc1.
What is the InChIKey of N-[(2S)-6-hydroxy-6-methylheptan-2-yl]-3-[(2R)-2-[(4-methylphenyl)methyl]-5-oxopyrrolidin-2-yl]propanamide?
The InChIKey is BGCUKHGUWTZRDI-MBSDFSHPSA-N. The full InChI is InChI=1S/C23H36N2O3/c1-17-7-9-19(10-8-17)16-23(15-12-21(27)25-23)14-11-20(26)24-18(2)6-5-13-22(3,4)28/h7-10,18,28H,5-6,11-16H2,1-4H3,(H,24,26)(H,25,27)/t18-,23-/m0/s1.
What are the key properties of N-[(2S)-6-hydroxy-6-methylheptan-2-yl]-3-[(2R)-2-[(4-methylphenyl)methyl]-5-oxopyrrolidin-2-yl]propanamide?
N-[(2S)-6-hydroxy-6-methylheptan-2-yl]-3-[(2R)-2-[(4-methylphenyl)methyl]-5-oxopyrrolidin-2-yl]propanamide has a molecular weight of 388.55 g/mol, XLogP of 3.41, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-6-hydroxy-6-methylheptan-2-yl]-3-[(2R)-2-[(4-methylphenyl)methyl]-5-oxopyrrolidin-2-yl]propanamide is sourced from PubChem (CID 26280343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).