[(2S)-2-[[2-[(2,3-dichlorophenyl)methylamino]acetyl]amino]-6-hydroxy-6-methylheptyl] N-isoquinolin-3-ylcarbamate

C27H32Cl2N4O4 — CID 91514236

IUPAC[(2S)-2-[[2-[(2,3-dichlorophenyl)methylamino]acetyl]amino]-6-hydroxy-6-methylheptyl] N-isoquinolin-3-ylcarbamate
SMILESCC(C)(O)CCC[C@@H](COC(=O)Nc1cc2ccccc2cn1)NC(=O)CNCc1cccc(Cl)c1Cl
InChIInChI=1S/C27H32Cl2N4O4/c1-27(2,36)12-6-10-21(32-24(34)16-30-14-20-9-5-11-22(28)25(20)29)17-37-26(35)33-23-13-18-7-3-4-8-19(18)15-31-23/h3-5,7-9,11,13,15,21,30,36H,6,10,12,14,16-17H2,1-2H3,(H,32,34)(H,31,33,35)/t21-/m0/s1
InChIKeyLCSPDGKTFABJKY-NRFANRHFSA-N
MW547.48 g/mol
LogP5.31
Rot. Bonds12

About [(2S)-2-[[2-[(2,3-dichlorophenyl)methylamino]acetyl]amino]-6-hydroxy-6-methylheptyl] N-isoquinolin-3-ylcarbamate

[(2S)-2-[[2-[(2,3-dichlorophenyl)methylamino]acetyl]amino]-6-hydroxy-6-methylheptyl] N-isoquinolin-3-ylcarbamate (PubChem CID 91514236) has the molecular formula C27H32Cl2N4O4 and a molecular weight of 547.48 g/mol. Its IUPAC name is [(2S)-2-[[2-[(2,3-dichlorophenyl)methylamino]acetyl]amino]-6-hydroxy-6-methylheptyl] N-isoquinolin-3-ylcarbamate.

Molecular Properties

Compound Name[(2S)-2-[[2-[(2,3-dichlorophenyl)methylamino]acetyl]amino]-6-hydroxy-6-methylheptyl] N-isoquinolin-3-ylcarbamate
PubChem CID91514236
Molecular FormulaC27H32Cl2N4O4
Molecular Weight547.48 g/mol
Exact Mass546.18
IUPAC Name[(2S)-2-[[2-[(2,3-dichlorophenyl)methylamino]acetyl]amino]-6-hydroxy-6-methylheptyl] N-isoquinolin-3-ylcarbamate
SMILESCC(C)(O)CCC[C@@H](COC(=O)Nc1cc2ccccc2cn1)NC(=O)CNCc1cccc(Cl)c1Cl
InChIInChI=1S/C27H32Cl2N4O4/c1-27(2,36)12-6-10-21(32-24(34)16-30-14-20-9-5-11-22(28)25(20)29)17-37-26(35)33-23-13-18-7-3-4-8-19(18)15-31-23/h3-5,7-9,11,13,15,21,30,36H,6,10,12,14,16-17H2,1-2H3,(H,32,34)(H,31,33,35)/t21-/m0/s1
InChIKeyLCSPDGKTFABJKY-NRFANRHFSA-N
XLogP5.31
TPSA112.58 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.48
LogP ≤ 55.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze [(2S)-2-[[2-[(2,3-dichlorophenyl)methylamino]acetyl]amino]-6-hydroxy-6-methylheptyl] N-isoquinolin-3-ylcarbamate 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

methyl (5S)-5-[[2-[(2-chloro-3-fluorophenyl)methylamino]acetyl]amino]-6-(isoquinolin-3-ylcarbamoyloxy)hexanoate
CID 174615664
[(2S)-2-[[2-[(2-chloro-3-fluorophenyl)methylamino]acetyl]amino]-5-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pentyl] N-isoquinolin-3-ylcarbamate
CID 90980143
[(2S)-2-[[2-[(2-chloro-3-fluorophenyl)methylamino]acetyl]amino]-5-(3-hydroxypropylamino)-5-oxopentyl] N-isoquinolin-3-ylcarbamate
CID 174600382
[(2S)-2-[[2-[(2-chloro-3-fluorophenyl)methylamino]acetyl]amino]-5-[4-(2-methylpropyl)piperazin-1-yl]-5-oxopentyl] N-isoquinolin-3-ylcarbamate
CID 91471969
[(2S)-2-[[2-[(2-chloro-3-fluorophenyl)methylamino]acetyl]amino]-5-(dimethylsulfamoylamino)pentyl] N-(6-fluoroisoquinolin-3-yl)carbamate
CID 91232360
benzyl N-[(5S)-5-[[2-[(2-chloro-3-fluorophenyl)methylamino]acetyl]amino]-1,1-difluoro-6-[(6-fluoroisoquinolin-3-yl)carbamoyloxy]hexan-2-yl]carbamate
CID 91005589
[(2S)-2-[3-(2,3-difluorophenyl)propanoyl-methylamino]-6-hydroxy-6-methylheptyl] N-isoquinolin-3-ylcarbamate
CID 157093567
3-[[2-[(2-chlorophenyl)methylamino]acetyl]amino]-N-isoquinolin-3-ylpropanamide
CID 174615679
[2-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]-5-oxo-5-piperazin-1-ylpentyl] N-isoquinolin-3-ylcarbamate
CID 66622614
[(2R)-9-(2-chlorophenyl)-3-methyl-6-oxo-2-propan-2-ylnonyl] N-isoquinolin-3-ylcarbamate
CID 143764186
(5S)-5-[(3-chloro-2-fluorophenyl)methylcarbamoyl-methylamino]-6-(isoquinolin-3-ylcarbamoyloxy)hexanoic acid
CID 66622947
(5S)-5-[3-(2-chlorophenyl)propanoyl-methylamino]-6-(isoquinolin-3-ylcarbamoyloxy)hexanoic acid
CID 149486389

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[[2-[(2,3-dichlorophenyl)methylamino]acetyl]amino]-6-hydroxy-6-methylheptyl] N-isoquinolin-3-ylcarbamate?
The IUPAC name of [(2S)-2-[[2-[(2,3-dichlorophenyl)methylamino]acetyl]amino]-6-hydroxy-6-methylheptyl] N-isoquinolin-3-ylcarbamate (CID 91514236) is [(2S)-2-[[2-[(2,3-dichlorophenyl)methylamino]acetyl]amino]-6-hydroxy-6-methylheptyl] N-isoquinolin-3-ylcarbamate.
What is the SMILES notation for [(2S)-2-[[2-[(2,3-dichlorophenyl)methylamino]acetyl]amino]-6-hydroxy-6-methylheptyl] N-isoquinolin-3-ylcarbamate?
The canonical SMILES for [(2S)-2-[[2-[(2,3-dichlorophenyl)methylamino]acetyl]amino]-6-hydroxy-6-methylheptyl] N-isoquinolin-3-ylcarbamate is CC(C)(O)CCC[C@@H](COC(=O)Nc1cc2ccccc2cn1)NC(=O)CNCc1cccc(Cl)c1Cl.
What is the InChIKey of [(2S)-2-[[2-[(2,3-dichlorophenyl)methylamino]acetyl]amino]-6-hydroxy-6-methylheptyl] N-isoquinolin-3-ylcarbamate?
The InChIKey is LCSPDGKTFABJKY-NRFANRHFSA-N. The full InChI is InChI=1S/C27H32Cl2N4O4/c1-27(2,36)12-6-10-21(32-24(34)16-30-14-20-9-5-11-22(28)25(20)29)17-37-26(35)33-23-13-18-7-3-4-8-19(18)15-31-23/h3-5,7-9,11,13,15,21,30,36H,6,10,12,14,16-17H2,1-2H3,(H,32,34)(H,31,33,35)/t21-/m0/s1.
What are the key properties of [(2S)-2-[[2-[(2,3-dichlorophenyl)methylamino]acetyl]amino]-6-hydroxy-6-methylheptyl] N-isoquinolin-3-ylcarbamate?
[(2S)-2-[[2-[(2,3-dichlorophenyl)methylamino]acetyl]amino]-6-hydroxy-6-methylheptyl] N-isoquinolin-3-ylcarbamate has a molecular weight of 547.48 g/mol, XLogP of 5.31, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-[[2-[(2,3-dichlorophenyl)methylamino]acetyl]amino]-6-hydroxy-6-methylheptyl] N-isoquinolin-3-ylcarbamate is sourced from PubChem (CID 91514236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).