N-[(2R)-3-(4-chlorophenyl)-1-[4-[1-cyclohexyl-2-(2-oxopyrrolidin-1-yl)ethyl]piperazin-1-yl]-1-oxopropan-2-yl]-2-(2,3-dihydro-1H-isoindol-1-yl)acetamide

C35H46ClN5O3 — CID 58786402

IUPACN-[(2R)-3-(4-chlorophenyl)-1-[4-[1-cyclohexyl-2-(2-oxopyrrolidin-1-yl)ethyl]piperazin-1-yl]-1-oxopropan-2-yl]-2-(2,3-dihydro-1H-isoindol-1-yl)acetamide
SMILESO=C(CC1NCc2ccccc21)N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCN(C(CN2CCCC2=O)C2CCCCC2)CC1
InChIInChI=1S/C35H46ClN5O3/c36-28-14-12-25(13-15-28)21-31(38-33(42)22-30-29-10-5-4-9-27(29)23-37-30)35(44)40-19-17-39(18-20-40)32(26-7-2-1-3-8-26)24-41-16-6-11-34(41)43/h4-5,9-10,12-15,26,30-32,37H,1-3,6-8,11,16-24H2,(H,38,42)/t30?,31-,32?/m1/s1
InChIKeyDGGFCKHDHYGZHM-ZQTUWSNISA-N
MW620.24 g/mol
LogP4.32
Rot. Bonds10

About N-[(2R)-3-(4-chlorophenyl)-1-[4-[1-cyclohexyl-2-(2-oxopyrrolidin-1-yl)ethyl]piperazin-1-yl]-1-oxopropan-2-yl]-2-(2,3-dihydro-1H-isoindol-1-yl)acetamide

N-[(2R)-3-(4-chlorophenyl)-1-[4-[1-cyclohexyl-2-(2-oxopyrrolidin-1-yl)ethyl]piperazin-1-yl]-1-oxopropan-2-yl]-2-(2,3-dihydro-1H-isoindol-1-yl)acetamide (PubChem CID 58786402) has the molecular formula C35H46ClN5O3 and a molecular weight of 620.24 g/mol. Its IUPAC name is N-[(2R)-3-(4-chlorophenyl)-1-[4-[1-cyclohexyl-2-(2-oxopyrrolidin-1-yl)ethyl]piperazin-1-yl]-1-oxopropan-2-yl]-2-(2,3-dihydro-1H-isoindol-1-yl)acetamide.

Molecular Properties

Compound NameN-[(2R)-3-(4-chlorophenyl)-1-[4-[1-cyclohexyl-2-(2-oxopyrrolidin-1-yl)ethyl]piperazin-1-yl]-1-oxopropan-2-yl]-2-(2,3-dihydro-1H-isoindol-1-yl)acetamide
PubChem CID58786402
Molecular FormulaC35H46ClN5O3
Molecular Weight620.24 g/mol
Exact Mass619.33
IUPAC NameN-[(2R)-3-(4-chlorophenyl)-1-[4-[1-cyclohexyl-2-(2-oxopyrrolidin-1-yl)ethyl]piperazin-1-yl]-1-oxopropan-2-yl]-2-(2,3-dihydro-1H-isoindol-1-yl)acetamide
SMILESO=C(CC1NCc2ccccc21)N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCN(C(CN2CCCC2=O)C2CCCCC2)CC1
InChIInChI=1S/C35H46ClN5O3/c36-28-14-12-25(13-15-28)21-31(38-33(42)22-30-29-10-5-4-9-27(29)23-37-30)35(44)40-19-17-39(18-20-40)32(26-7-2-1-3-8-26)24-41-16-6-11-34(41)43/h4-5,9-10,12-15,26,30-32,37H,1-3,6-8,11,16-24H2,(H,38,42)/t30?,31-,32?/m1/s1
InChIKeyDGGFCKHDHYGZHM-ZQTUWSNISA-N
XLogP4.32
TPSA84.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500620.24
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[3-(4-chlorophenyl)-1-[4-[1-cyclohexyl-2-(2,5-dioxopyrrolidin-1-yl)ethyl]piperazin-1-yl]-1-oxopropan-2-yl]-2-(2,3-dihydro-1H-isoindol-1-yl)acetamide;dihydrochloride
CID 69431831
N-[3-(4-chlorophenyl)-1-[4-[1-cyclohexyl-2-(methanesulfonamido)ethyl]piperazin-1-yl]-1-oxopropan-2-yl]-2-(2,3-dihydro-1H-isoindol-1-yl)acetamide
CID 69429957
N-[1-[4-(1-cyclohexylpropan-2-yl)piperazin-1-yl]-3-(4-methylphenyl)-1-oxopropan-2-yl]-2-(2,3-dihydro-1H-isoindol-1-yl)acetamide
CID 142156738
N-[(2R)-3-(4-chlorophenyl)-1-[4-[1-cyclohexyl-2-[ethyl(methylsulfonyl)amino]ethyl]piperazin-1-yl]-1-oxopropan-2-yl]-2-(1,2,3,4-tetrahydroisoquinolin-1-yl)acetamide;bis(2,2,2-trifluoroacetaldehyde)
CID 158735406
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CID 142157055
N-[(2R)-3-(4-chlorophenyl)-1-[4-[2-(diethylamino)-1-(2-fluorophenyl)ethyl]piperazin-1-yl]-1-oxopropan-2-yl]-2-(2,3-dihydro-1H-isoindol-1-yl)acetamide
CID 10232787
N-[(2R)-3-(4-chlorophenyl)-1-[4-[1-methyl-4-(2-methylpropyl)piperidin-4-yl]piperazin-1-yl]-1-oxopropan-2-yl]-2-(2,3-dihydro-1H-isoindol-1-yl)acetamide
CID 24886260
N-[(2R)-3-(4-chlorophenyl)-1-[4-[(1-methylpiperidin-4-yl)amino]piperidin-1-yl]-1-oxopropan-2-yl]-2-[(1S)-1,2,3,4-tetrahydroisoquinolin-1-yl]acetamide
CID 68562235
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CID 69432680
N-[3-(4-chlorophenyl)-1-oxo-1-[4-[2-[(3R)-piperidin-3-yl]oxyphenyl]piperazin-1-yl]propan-2-yl]-2-(2,3-dihydro-1H-isoindol-1-yl)acetamide;trihydrochloride
CID 162312050
N-[(2R)-1-(4-acetamido-4-cyclohexylpiperidin-1-yl)-3-(4-chlorophenyl)-1-oxopropan-2-yl]-2-(1,2,3,4-tetrahydroisoquinolin-1-yl)acetamide
CID 142031665
N-tert-butyl-1-[3-(4-chlorophenyl)-2-[[2-(1,2,3,4-tetrahydroisoquinolin-1-yl)acetyl]amino]propanoyl]-4-(oxan-4-yl)piperidine-4-carboxamide
CID 22949106

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-3-(4-chlorophenyl)-1-[4-[1-cyclohexyl-2-(2-oxopyrrolidin-1-yl)ethyl]piperazin-1-yl]-1-oxopropan-2-yl]-2-(2,3-dihydro-1H-isoindol-1-yl)acetamide?
The IUPAC name of N-[(2R)-3-(4-chlorophenyl)-1-[4-[1-cyclohexyl-2-(2-oxopyrrolidin-1-yl)ethyl]piperazin-1-yl]-1-oxopropan-2-yl]-2-(2,3-dihydro-1H-isoindol-1-yl)acetamide (CID 58786402) is N-[(2R)-3-(4-chlorophenyl)-1-[4-[1-cyclohexyl-2-(2-oxopyrrolidin-1-yl)ethyl]piperazin-1-yl]-1-oxopropan-2-yl]-2-(2,3-dihydro-1H-isoindol-1-yl)acetamide.
What is the SMILES notation for N-[(2R)-3-(4-chlorophenyl)-1-[4-[1-cyclohexyl-2-(2-oxopyrrolidin-1-yl)ethyl]piperazin-1-yl]-1-oxopropan-2-yl]-2-(2,3-dihydro-1H-isoindol-1-yl)acetamide?
The canonical SMILES for N-[(2R)-3-(4-chlorophenyl)-1-[4-[1-cyclohexyl-2-(2-oxopyrrolidin-1-yl)ethyl]piperazin-1-yl]-1-oxopropan-2-yl]-2-(2,3-dihydro-1H-isoindol-1-yl)acetamide is O=C(CC1NCc2ccccc21)N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCN(C(CN2CCCC2=O)C2CCCCC2)CC1.
What is the InChIKey of N-[(2R)-3-(4-chlorophenyl)-1-[4-[1-cyclohexyl-2-(2-oxopyrrolidin-1-yl)ethyl]piperazin-1-yl]-1-oxopropan-2-yl]-2-(2,3-dihydro-1H-isoindol-1-yl)acetamide?
The InChIKey is DGGFCKHDHYGZHM-ZQTUWSNISA-N. The full InChI is InChI=1S/C35H46ClN5O3/c36-28-14-12-25(13-15-28)21-31(38-33(42)22-30-29-10-5-4-9-27(29)23-37-30)35(44)40-19-17-39(18-20-40)32(26-7-2-1-3-8-26)24-41-16-6-11-34(41)43/h4-5,9-10,12-15,26,30-32,37H,1-3,6-8,11,16-24H2,(H,38,42)/t30?,31-,32?/m1/s1.
What are the key properties of N-[(2R)-3-(4-chlorophenyl)-1-[4-[1-cyclohexyl-2-(2-oxopyrrolidin-1-yl)ethyl]piperazin-1-yl]-1-oxopropan-2-yl]-2-(2,3-dihydro-1H-isoindol-1-yl)acetamide?
N-[(2R)-3-(4-chlorophenyl)-1-[4-[1-cyclohexyl-2-(2-oxopyrrolidin-1-yl)ethyl]piperazin-1-yl]-1-oxopropan-2-yl]-2-(2,3-dihydro-1H-isoindol-1-yl)acetamide has a molecular weight of 620.24 g/mol, XLogP of 4.32, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-3-(4-chlorophenyl)-1-[4-[1-cyclohexyl-2-(2-oxopyrrolidin-1-yl)ethyl]piperazin-1-yl]-1-oxopropan-2-yl]-2-(2,3-dihydro-1H-isoindol-1-yl)acetamide is sourced from PubChem (CID 58786402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).