2-(2,3-dihydro-1H-isoindol-1-yl)-N-[(2R)-3-(4-methoxyphenyl)-1-[4-[2-[2-methylpropyl(methylsulfonyl)amino]phenyl]piperazin-1-yl]-1-oxopropan-2-yl]acetamide

C35H45N5O5S — CID 58996622

IUPAC2-(2,3-dihydro-1H-isoindol-1-yl)-N-[(2R)-3-(4-methoxyphenyl)-1-[4-[2-[2-methylpropyl(methylsulfonyl)amino]phenyl]piperazin-1-yl]-1-oxopropan-2-yl]acetamide
SMILESCOc1ccc(C[C@@H](NC(=O)CC2NCc3ccccc32)C(=O)N2CCN(c3ccccc3N(CC(C)C)S(C)(=O)=O)CC2)cc1
InChIInChI=1S/C35H45N5O5S/c1-25(2)24-40(46(4,43)44)33-12-8-7-11-32(33)38-17-19-39(20-18-38)35(42)31(21-26-13-15-28(45-3)16-14-26)37-34(41)22-30-29-10-6-5-9-27(29)23-36-30/h5-16,25,30-31,36H,17-24H2,1-4H3,(H,37,41)/t30?,31-/m1/s1
InChIKeyIVDJMEPGZNHSOU-NLIBRCFJSA-N
MW647.84 g/mol
LogP3.73
Rot. Bonds12

About 2-(2,3-dihydro-1H-isoindol-1-yl)-N-[(2R)-3-(4-methoxyphenyl)-1-[4-[2-[2-methylpropyl(methylsulfonyl)amino]phenyl]piperazin-1-yl]-1-oxopropan-2-yl]acetamide

2-(2,3-dihydro-1H-isoindol-1-yl)-N-[(2R)-3-(4-methoxyphenyl)-1-[4-[2-[2-methylpropyl(methylsulfonyl)amino]phenyl]piperazin-1-yl]-1-oxopropan-2-yl]acetamide (PubChem CID 58996622) has the molecular formula C35H45N5O5S and a molecular weight of 647.84 g/mol. Its IUPAC name is 2-(2,3-dihydro-1H-isoindol-1-yl)-N-[(2R)-3-(4-methoxyphenyl)-1-[4-[2-[2-methylpropyl(methylsulfonyl)amino]phenyl]piperazin-1-yl]-1-oxopropan-2-yl]acetamide.

Molecular Properties

Compound Name2-(2,3-dihydro-1H-isoindol-1-yl)-N-[(2R)-3-(4-methoxyphenyl)-1-[4-[2-[2-methylpropyl(methylsulfonyl)amino]phenyl]piperazin-1-yl]-1-oxopropan-2-yl]acetamide
PubChem CID58996622
Molecular FormulaC35H45N5O5S
Molecular Weight647.84 g/mol
Exact Mass647.31
IUPAC Name2-(2,3-dihydro-1H-isoindol-1-yl)-N-[(2R)-3-(4-methoxyphenyl)-1-[4-[2-[2-methylpropyl(methylsulfonyl)amino]phenyl]piperazin-1-yl]-1-oxopropan-2-yl]acetamide
SMILESCOc1ccc(C[C@@H](NC(=O)CC2NCc3ccccc32)C(=O)N2CCN(c3ccccc3N(CC(C)C)S(C)(=O)=O)CC2)cc1
InChIInChI=1S/C35H45N5O5S/c1-25(2)24-40(46(4,43)44)33-12-8-7-11-32(33)38-17-19-39(20-18-38)35(42)31(21-26-13-15-28(45-3)16-14-26)37-34(41)22-30-29-10-6-5-9-27(29)23-36-30/h5-16,25,30-31,36H,17-24H2,1-4H3,(H,37,41)/t30?,31-/m1/s1
InChIKeyIVDJMEPGZNHSOU-NLIBRCFJSA-N
XLogP3.73
TPSA111.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500647.84
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-(2,3-dihydro-1H-isoindol-1-yl)-N-[(2R)-3-(4-methoxyphenyl)-1-[4-[2-[2-methylpropyl(methylsulfonyl)amino]phenyl]piperazin-1-yl]-1-oxopropan-2-yl]acetamide with MolForge

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Related Compounds

N-[2-[4-[2-amino-3-(4-methoxyphenyl)propanoyl]piperazin-1-yl]phenyl]-N-(2-methylpropyl)methanesulfonamide
CID 69410718
(3S)-N-[(2R)-3-(4-cyclopropylphenyl)-1-[4-[2-[2-methylpropyl(methylsulfonyl)amino]phenyl]piperazin-1-yl]-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 142209433
N-[(2R)-1-[4-[(1-acetylpiperidin-4-yl)-(2-methylpropyl)amino]piperidin-1-yl]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-2-[(1S)-1,2,3,4-tetrahydroisoquinolin-1-yl]acetamide
CID 68564894
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-[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)-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)-1-[4-[(1-acetylpiperidin-4-yl)-(2-methylpropyl)amino]piperidin-1-yl]-3-(4-methylphenyl)-1-oxopropan-2-yl]-2-[(1R)-1,2,3,4-tetrahydroisoquinolin-1-yl]acetamide
CID 46221512
N-[3-(4-chlorophenyl)-1-[4-[1-[ethyl(propyl)amino]butan-2-yl]piperazin-1-yl]-1-oxopropan-2-yl]-2-(2,3-dihydro-1H-isoindol-1-yl)acetamide
CID 142157055
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-[(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
tert-butyl (3S)-3-[[(2R)-3-(4-chlorophenyl)-1-[4-[2-[cyclopropylmethyl(methylsulfonyl)amino]phenyl]piperazin-1-yl]-1-oxopropan-2-yl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 69078318
ethyl 4-[[4-[3-(4-chlorophenyl)-2-[[2-(1,2,3,4-tetrahydroisoquinolin-1-yl)acetyl]amino]propanoyl]piperazin-1-yl]-(2-methylpropyl)amino]piperidine-1-carboxylate
CID 75153579

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dihydro-1H-isoindol-1-yl)-N-[(2R)-3-(4-methoxyphenyl)-1-[4-[2-[2-methylpropyl(methylsulfonyl)amino]phenyl]piperazin-1-yl]-1-oxopropan-2-yl]acetamide?
The IUPAC name of 2-(2,3-dihydro-1H-isoindol-1-yl)-N-[(2R)-3-(4-methoxyphenyl)-1-[4-[2-[2-methylpropyl(methylsulfonyl)amino]phenyl]piperazin-1-yl]-1-oxopropan-2-yl]acetamide (CID 58996622) is 2-(2,3-dihydro-1H-isoindol-1-yl)-N-[(2R)-3-(4-methoxyphenyl)-1-[4-[2-[2-methylpropyl(methylsulfonyl)amino]phenyl]piperazin-1-yl]-1-oxopropan-2-yl]acetamide.
What is the SMILES notation for 2-(2,3-dihydro-1H-isoindol-1-yl)-N-[(2R)-3-(4-methoxyphenyl)-1-[4-[2-[2-methylpropyl(methylsulfonyl)amino]phenyl]piperazin-1-yl]-1-oxopropan-2-yl]acetamide?
The canonical SMILES for 2-(2,3-dihydro-1H-isoindol-1-yl)-N-[(2R)-3-(4-methoxyphenyl)-1-[4-[2-[2-methylpropyl(methylsulfonyl)amino]phenyl]piperazin-1-yl]-1-oxopropan-2-yl]acetamide is COc1ccc(C[C@@H](NC(=O)CC2NCc3ccccc32)C(=O)N2CCN(c3ccccc3N(CC(C)C)S(C)(=O)=O)CC2)cc1.
What is the InChIKey of 2-(2,3-dihydro-1H-isoindol-1-yl)-N-[(2R)-3-(4-methoxyphenyl)-1-[4-[2-[2-methylpropyl(methylsulfonyl)amino]phenyl]piperazin-1-yl]-1-oxopropan-2-yl]acetamide?
The InChIKey is IVDJMEPGZNHSOU-NLIBRCFJSA-N. The full InChI is InChI=1S/C35H45N5O5S/c1-25(2)24-40(46(4,43)44)33-12-8-7-11-32(33)38-17-19-39(20-18-38)35(42)31(21-26-13-15-28(45-3)16-14-26)37-34(41)22-30-29-10-6-5-9-27(29)23-36-30/h5-16,25,30-31,36H,17-24H2,1-4H3,(H,37,41)/t30?,31-/m1/s1.
What are the key properties of 2-(2,3-dihydro-1H-isoindol-1-yl)-N-[(2R)-3-(4-methoxyphenyl)-1-[4-[2-[2-methylpropyl(methylsulfonyl)amino]phenyl]piperazin-1-yl]-1-oxopropan-2-yl]acetamide?
2-(2,3-dihydro-1H-isoindol-1-yl)-N-[(2R)-3-(4-methoxyphenyl)-1-[4-[2-[2-methylpropyl(methylsulfonyl)amino]phenyl]piperazin-1-yl]-1-oxopropan-2-yl]acetamide has a molecular weight of 647.84 g/mol, XLogP of 3.73, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dihydro-1H-isoindol-1-yl)-N-[(2R)-3-(4-methoxyphenyl)-1-[4-[2-[2-methylpropyl(methylsulfonyl)amino]phenyl]piperazin-1-yl]-1-oxopropan-2-yl]acetamide is sourced from PubChem (CID 58996622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).