(3S)-N-[(2R)-1-[4-[2-[2-aminoethyl(methylsulfonyl)amino]phenyl]piperazin-1-yl]-3-(4-chlorophenyl)-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

C32H39ClN6O4S — CID 10122170

IUPAC(3S)-N-[(2R)-1-[4-[2-[2-aminoethyl(methylsulfonyl)amino]phenyl]piperazin-1-yl]-3-(4-chlorophenyl)-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
SMILESCS(=O)(=O)N(CCN)c1ccccc1N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)[C@@H]2Cc3ccccc3CN2)CC1
InChIInChI=1S/C32H39ClN6O4S/c1-44(42,43)39(15-14-34)30-9-5-4-8-29(30)37-16-18-38(19-17-37)32(41)28(20-23-10-12-26(33)13-11-23)36-31(40)27-21-24-6-2-3-7-25(24)22-35-27/h2-13,27-28,35H,14-22,34H2,1H3,(H,36,40)/t27-,28+/m0/s1
InChIKeySLQLDOVHTAKIPG-WUFINQPMSA-N
MW639.22 g/mol
LogP2.16
Rot. Bonds10

About (3S)-N-[(2R)-1-[4-[2-[2-aminoethyl(methylsulfonyl)amino]phenyl]piperazin-1-yl]-3-(4-chlorophenyl)-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

(3S)-N-[(2R)-1-[4-[2-[2-aminoethyl(methylsulfonyl)amino]phenyl]piperazin-1-yl]-3-(4-chlorophenyl)-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide (PubChem CID 10122170) has the molecular formula C32H39ClN6O4S and a molecular weight of 639.22 g/mol. Its IUPAC name is (3S)-N-[(2R)-1-[4-[2-[2-aminoethyl(methylsulfonyl)amino]phenyl]piperazin-1-yl]-3-(4-chlorophenyl)-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[(2R)-1-[4-[2-[2-aminoethyl(methylsulfonyl)amino]phenyl]piperazin-1-yl]-3-(4-chlorophenyl)-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
PubChem CID10122170
Molecular FormulaC32H39ClN6O4S
Molecular Weight639.22 g/mol
Exact Mass638.24
IUPAC Name(3S)-N-[(2R)-1-[4-[2-[2-aminoethyl(methylsulfonyl)amino]phenyl]piperazin-1-yl]-3-(4-chlorophenyl)-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
SMILESCS(=O)(=O)N(CCN)c1ccccc1N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)[C@@H]2Cc3ccccc3CN2)CC1
InChIInChI=1S/C32H39ClN6O4S/c1-44(42,43)39(15-14-34)30-9-5-4-8-29(30)37-16-18-38(19-17-37)32(41)28(20-23-10-12-26(33)13-11-23)36-31(40)27-21-24-6-2-3-7-25(24)22-35-27/h2-13,27-28,35H,14-22,34H2,1H3,(H,36,40)/t27-,28+/m0/s1
InChIKeySLQLDOVHTAKIPG-WUFINQPMSA-N
XLogP2.16
TPSA128.08 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500639.22
LogP ≤ 52.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (3S)-N-[(2R)-1-[4-[2-[2-aminoethyl(methylsulfonyl)amino]phenyl]piperazin-1-yl]-3-(4-chlorophenyl)-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide with MolForge

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Related Compounds

(3S)-N-[(2R)-3-(4-chlorophenyl)-1-[4-[2-[cyclopropylmethyl(methylsulfonyl)amino]phenyl]piperazin-1-yl]-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 10146211
(3S)-N-[(2R)-3-(4-chlorophenyl)-1-[4-[2-[methylsulfonyl(propyl)amino]phenyl]piperazin-1-yl]-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 6918780
N-[(2R)-3-(4-chlorophenyl)-1-[4-[2-[cyclopropylmethyl(methylsulfonyl)amino]phenyl]piperazin-1-yl]-1-oxopropan-2-yl]piperidine-4-carboxamide
CID 44349026
n-[(1r)-1-[(4-Chlorophenyl)methyl]-2-(4-{2-[(methylsulfonyl)amino]phenyl}piperazinyl)-2-oxoethyl]((3s)(3-1,2,3,4-tetrahydroisoquinolyl))carboxamide
CID 9808720
(3R)-N-[(2R)-3-(4-chlorophenyl)-1-[4-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-8-yl)piperazin-1-yl]-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 9852314
(R)-1,2,3,4-Tetrahydro-isoquinoline-3-carboxylic acid {(R)-1-(4-chloro-benzyl)-2-[4-(2-methanesulfonylamino-phenyl)-piperazin-1-yl]-2-oxo-ethyl}-amide
CID 9960253
n-{(1r)-1-[(4-Chlorophenyl)methyl]-2-oxo-2-[4-(2-{[benzylsulfonyl]amino}phenyl)piperazinyl]ethyl}((3s)(3-1,2,3,4-tetrahydroisoquinolyl))carboxamide
CID 10146483
n-[(1r)-1-[(4-Chlorophenyl)methyl]-2-oxo-2-(4-{2-[(phenylsulfonyl)amino]phenyl}piperazinyl)ethyl]((3s)(3-1,2,3,4-tetrahydroisoquinolyl))carboxamide
CID 10168556
(R)-N-((R)-1-(4-(2-(aminomethyl)phenyl)piperazin-1-yl)-3-(4-chlorophenyl)-1-oxopropan-2-yl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 11156852
(R)-1,2,3,4-Tetrahydro-isoquinoline-3-carboxylic acid {(R)-1-(4-chloro-benzyl)-2-[4-(2-dimethylaminomethyl-phenyl)-piperazin-1-yl]-2-oxo-ethyl}-amide
CID 11226756
(3R)-N-[(2R)-1-[4-(2-aminophenyl)piperazin-1-yl]-3-(4-chlorophenyl)-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 11272336
(R)-N-((R)-3-(4-chlorophenyl)-1-oxo-1-(4-(2-(1-(piperidin-3-ylamino)ethyl)phenyl)piperazin-1-yl)propan-2-yl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 11296600

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[(2R)-1-[4-[2-[2-aminoethyl(methylsulfonyl)amino]phenyl]piperazin-1-yl]-3-(4-chlorophenyl)-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide?
The IUPAC name of (3S)-N-[(2R)-1-[4-[2-[2-aminoethyl(methylsulfonyl)amino]phenyl]piperazin-1-yl]-3-(4-chlorophenyl)-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide (CID 10122170) is (3S)-N-[(2R)-1-[4-[2-[2-aminoethyl(methylsulfonyl)amino]phenyl]piperazin-1-yl]-3-(4-chlorophenyl)-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide.
What is the SMILES notation for (3S)-N-[(2R)-1-[4-[2-[2-aminoethyl(methylsulfonyl)amino]phenyl]piperazin-1-yl]-3-(4-chlorophenyl)-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide?
The canonical SMILES for (3S)-N-[(2R)-1-[4-[2-[2-aminoethyl(methylsulfonyl)amino]phenyl]piperazin-1-yl]-3-(4-chlorophenyl)-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide is CS(=O)(=O)N(CCN)c1ccccc1N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)[C@@H]2Cc3ccccc3CN2)CC1.
What is the InChIKey of (3S)-N-[(2R)-1-[4-[2-[2-aminoethyl(methylsulfonyl)amino]phenyl]piperazin-1-yl]-3-(4-chlorophenyl)-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide?
The InChIKey is SLQLDOVHTAKIPG-WUFINQPMSA-N. The full InChI is InChI=1S/C32H39ClN6O4S/c1-44(42,43)39(15-14-34)30-9-5-4-8-29(30)37-16-18-38(19-17-37)32(41)28(20-23-10-12-26(33)13-11-23)36-31(40)27-21-24-6-2-3-7-25(24)22-35-27/h2-13,27-28,35H,14-22,34H2,1H3,(H,36,40)/t27-,28+/m0/s1.
What are the key properties of (3S)-N-[(2R)-1-[4-[2-[2-aminoethyl(methylsulfonyl)amino]phenyl]piperazin-1-yl]-3-(4-chlorophenyl)-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide?
(3S)-N-[(2R)-1-[4-[2-[2-aminoethyl(methylsulfonyl)amino]phenyl]piperazin-1-yl]-3-(4-chlorophenyl)-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide has a molecular weight of 639.22 g/mol, XLogP of 2.16, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[(2R)-1-[4-[2-[2-aminoethyl(methylsulfonyl)amino]phenyl]piperazin-1-yl]-3-(4-chlorophenyl)-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide is sourced from PubChem (CID 10122170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).