(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

C34H40ClN5O4S — CID 10146211

IUPAC(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
SMILESCS(=O)(=O)N(CC1CC1)c1ccccc1N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)[C@@H]2Cc3ccccc3CN2)CC1
InChIInChI=1S/C34H40ClN5O4S/c1-45(43,44)40(23-25-10-11-25)32-9-5-4-8-31(32)38-16-18-39(19-17-38)34(42)30(20-24-12-14-28(35)15-13-24)37-33(41)29-21-26-6-2-3-7-27(26)22-36-29/h2-9,12-15,25,29-30,36H,10-11,16-23H2,1H3,(H,37,41)/t29-,30+/m0/s1
InChIKeyVLUNLEWDGMQENF-XZWHSSHBSA-N
MW650.25 g/mol
LogP3.61
Rot. Bonds10

About (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

(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 (PubChem CID 10146211) has the molecular formula C34H40ClN5O4S and a molecular weight of 650.25 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID10146211
Molecular FormulaC34H40ClN5O4S
Molecular Weight650.25 g/mol
Exact Mass649.25
IUPAC Name(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
SMILESCS(=O)(=O)N(CC1CC1)c1ccccc1N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)[C@@H]2Cc3ccccc3CN2)CC1
InChIInChI=1S/C34H40ClN5O4S/c1-45(43,44)40(23-25-10-11-25)32-9-5-4-8-31(32)38-16-18-39(19-17-38)34(42)30(20-24-12-14-28(35)15-13-24)37-33(41)29-21-26-6-2-3-7-27(26)22-36-29/h2-9,12-15,25,29-30,36H,10-11,16-23H2,1H3,(H,37,41)/t29-,30+/m0/s1
InChIKeyVLUNLEWDGMQENF-XZWHSSHBSA-N
XLogP3.61
TPSA102.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500650.25
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(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
(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
(S)-2-(4-Chloro-benzyl)-1-{4-[2-(2-cyclopropyl-1-methanesulfonyl-ethyl)-phenyl]-piperazin-1-yl}-4-[4-(3,3-dimethyl-butyryl)-piperazin-1-yl]-butane-1,4-dione
CID 44349594
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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CS(=O)(=O)N(CC1CC1)c1ccccc1N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)[C@@H]2Cc3ccccc3CN2)CC1.
What is the InChIKey of (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?
The InChIKey is VLUNLEWDGMQENF-XZWHSSHBSA-N. The full InChI is InChI=1S/C34H40ClN5O4S/c1-45(43,44)40(23-25-10-11-25)32-9-5-4-8-31(32)38-16-18-39(19-17-38)34(42)30(20-24-12-14-28(35)15-13-24)37-33(41)29-21-26-6-2-3-7-27(26)22-36-29/h2-9,12-15,25,29-30,36H,10-11,16-23H2,1H3,(H,37,41)/t29-,30+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 650.25 g/mol, XLogP of 3.61, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 10146211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).