(3S)-3-[[(2R)-3-(4-chlorophenyl)-1-[4-[2-[2-(1,3-dioxoisoindol-2-yl)ethyl-methylsulfonylamino]phenyl]piperidin-1-yl]-1-oxopropan-2-yl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid

C42H42ClN5O8S — CID 69152949

IUPAC(3S)-3-[[(2R)-3-(4-chlorophenyl)-1-[4-[2-[2-(1,3-dioxoisoindol-2-yl)ethyl-methylsulfonylamino]phenyl]piperidin-1-yl]-1-oxopropan-2-yl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
SMILESCS(=O)(=O)N(CCN1C(=O)c2ccccc2C1=O)c1ccccc1C1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)[C@@H]2Cc3ccccc3CN2C(=O)O)CC1
InChIInChI=1S/C42H42ClN5O8S/c1-57(55,56)48(23-22-46-39(50)33-11-4-5-12-34(33)40(46)51)36-13-7-6-10-32(36)28-18-20-45(21-19-28)41(52)35(24-27-14-16-31(43)17-15-27)44-38(49)37-25-29-8-2-3-9-30(29)26-47(37)42(53)54/h2-17,28,35,37H,18-26H2,1H3,(H,44,49)(H,53,54)/t35-,37+/m1/s1
InChIKeyFHCUULIIVPRCRH-BZFILIQBSA-N
MW812.35 g/mol
LogP4.94
Rot. Bonds11

About (3S)-3-[[(2R)-3-(4-chlorophenyl)-1-[4-[2-[2-(1,3-dioxoisoindol-2-yl)ethyl-methylsulfonylamino]phenyl]piperidin-1-yl]-1-oxopropan-2-yl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid

(3S)-3-[[(2R)-3-(4-chlorophenyl)-1-[4-[2-[2-(1,3-dioxoisoindol-2-yl)ethyl-methylsulfonylamino]phenyl]piperidin-1-yl]-1-oxopropan-2-yl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid (PubChem CID 69152949) has the molecular formula C42H42ClN5O8S and a molecular weight of 812.35 g/mol. Its IUPAC name is (3S)-3-[[(2R)-3-(4-chlorophenyl)-1-[4-[2-[2-(1,3-dioxoisoindol-2-yl)ethyl-methylsulfonylamino]phenyl]piperidin-1-yl]-1-oxopropan-2-yl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid.

Molecular Properties

Compound Name(3S)-3-[[(2R)-3-(4-chlorophenyl)-1-[4-[2-[2-(1,3-dioxoisoindol-2-yl)ethyl-methylsulfonylamino]phenyl]piperidin-1-yl]-1-oxopropan-2-yl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
PubChem CID69152949
Molecular FormulaC42H42ClN5O8S
Molecular Weight812.35 g/mol
Exact Mass811.24
IUPAC Name(3S)-3-[[(2R)-3-(4-chlorophenyl)-1-[4-[2-[2-(1,3-dioxoisoindol-2-yl)ethyl-methylsulfonylamino]phenyl]piperidin-1-yl]-1-oxopropan-2-yl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
SMILESCS(=O)(=O)N(CCN1C(=O)c2ccccc2C1=O)c1ccccc1C1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)[C@@H]2Cc3ccccc3CN2C(=O)O)CC1
InChIInChI=1S/C42H42ClN5O8S/c1-57(55,56)48(23-22-46-39(50)33-11-4-5-12-34(33)40(46)51)36-13-7-6-10-32(36)28-18-20-45(21-19-28)41(52)35(24-27-14-16-31(43)17-15-27)44-38(49)37-25-29-8-2-3-9-30(29)26-47(37)42(53)54/h2-17,28,35,37H,18-26H2,1H3,(H,44,49)(H,53,54)/t35-,37+/m1/s1
InChIKeyFHCUULIIVPRCRH-BZFILIQBSA-N
XLogP4.94
TPSA164.71 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms57
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500812.35
LogP ≤ 54.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[(2R)-3-(4-chlorophenyl)-1-[4-[2-[2-(1,3-dioxoisoindol-2-yl)ethyl-methylsulfonylamino]phenyl]piperidin-1-yl]-1-oxopropan-2-yl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid?
The IUPAC name of (3S)-3-[[(2R)-3-(4-chlorophenyl)-1-[4-[2-[2-(1,3-dioxoisoindol-2-yl)ethyl-methylsulfonylamino]phenyl]piperidin-1-yl]-1-oxopropan-2-yl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid (CID 69152949) is (3S)-3-[[(2R)-3-(4-chlorophenyl)-1-[4-[2-[2-(1,3-dioxoisoindol-2-yl)ethyl-methylsulfonylamino]phenyl]piperidin-1-yl]-1-oxopropan-2-yl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid.
What is the SMILES notation for (3S)-3-[[(2R)-3-(4-chlorophenyl)-1-[4-[2-[2-(1,3-dioxoisoindol-2-yl)ethyl-methylsulfonylamino]phenyl]piperidin-1-yl]-1-oxopropan-2-yl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid?
The canonical SMILES for (3S)-3-[[(2R)-3-(4-chlorophenyl)-1-[4-[2-[2-(1,3-dioxoisoindol-2-yl)ethyl-methylsulfonylamino]phenyl]piperidin-1-yl]-1-oxopropan-2-yl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid is CS(=O)(=O)N(CCN1C(=O)c2ccccc2C1=O)c1ccccc1C1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)[C@@H]2Cc3ccccc3CN2C(=O)O)CC1.
What is the InChIKey of (3S)-3-[[(2R)-3-(4-chlorophenyl)-1-[4-[2-[2-(1,3-dioxoisoindol-2-yl)ethyl-methylsulfonylamino]phenyl]piperidin-1-yl]-1-oxopropan-2-yl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid?
The InChIKey is FHCUULIIVPRCRH-BZFILIQBSA-N. The full InChI is InChI=1S/C42H42ClN5O8S/c1-57(55,56)48(23-22-46-39(50)33-11-4-5-12-34(33)40(46)51)36-13-7-6-10-32(36)28-18-20-45(21-19-28)41(52)35(24-27-14-16-31(43)17-15-27)44-38(49)37-25-29-8-2-3-9-30(29)26-47(37)42(53)54/h2-17,28,35,37H,18-26H2,1H3,(H,44,49)(H,53,54)/t35-,37+/m1/s1.
What are the key properties of (3S)-3-[[(2R)-3-(4-chlorophenyl)-1-[4-[2-[2-(1,3-dioxoisoindol-2-yl)ethyl-methylsulfonylamino]phenyl]piperidin-1-yl]-1-oxopropan-2-yl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid?
(3S)-3-[[(2R)-3-(4-chlorophenyl)-1-[4-[2-[2-(1,3-dioxoisoindol-2-yl)ethyl-methylsulfonylamino]phenyl]piperidin-1-yl]-1-oxopropan-2-yl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid has a molecular weight of 812.35 g/mol, XLogP of 4.94, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[(2R)-3-(4-chlorophenyl)-1-[4-[2-[2-(1,3-dioxoisoindol-2-yl)ethyl-methylsulfonylamino]phenyl]piperidin-1-yl]-1-oxopropan-2-yl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid is sourced from PubChem (CID 69152949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).