[(2S)-2-[acetyl-[(2-chloro-3-fluorophenyl)methylamino]amino]-5-(2-dimethoxyphosphoryloxyethylcarbamoylamino)pentyl] N-isoquinolin-3-ylcarbamate

C29H37ClFN6O8P — CID 66622717

IUPAC[(2S)-2-[acetyl-[(2-chloro-3-fluorophenyl)methylamino]amino]-5-(2-dimethoxyphosphoryloxyethylcarbamoylamino)pentyl] N-isoquinolin-3-ylcarbamate
SMILESCOP(=O)(OC)OCCNC(=O)NCCC[C@@H](COC(=O)Nc1cc2ccccc2cn1)N(NCc1cccc(F)c1Cl)C(C)=O
InChIInChI=1S/C29H37ClFN6O8P/c1-20(38)37(35-18-23-10-6-12-25(31)27(23)30)24(11-7-13-32-28(39)33-14-15-45-46(41,42-2)43-3)19-44-29(40)36-26-16-21-8-4-5-9-22(21)17-34-26/h4-6,8-10,12,16-17,24,35H,7,11,13-15,18-19H2,1-3H3,(H2,32,33,39)(H,34,36,40)/t24-/m0/s1
InChIKeyYGZWQRMZLIEEOB-DEOSSOPVSA-N
MW683.07 g/mol
LogP4.99
Rot. Bonds17

About [(2S)-2-[acetyl-[(2-chloro-3-fluorophenyl)methylamino]amino]-5-(2-dimethoxyphosphoryloxyethylcarbamoylamino)pentyl] N-isoquinolin-3-ylcarbamate

[(2S)-2-[acetyl-[(2-chloro-3-fluorophenyl)methylamino]amino]-5-(2-dimethoxyphosphoryloxyethylcarbamoylamino)pentyl] N-isoquinolin-3-ylcarbamate (PubChem CID 66622717) has the molecular formula C29H37ClFN6O8P and a molecular weight of 683.07 g/mol. Its IUPAC name is [(2S)-2-[acetyl-[(2-chloro-3-fluorophenyl)methylamino]amino]-5-(2-dimethoxyphosphoryloxyethylcarbamoylamino)pentyl] N-isoquinolin-3-ylcarbamate.

Molecular Properties

Compound Name[(2S)-2-[acetyl-[(2-chloro-3-fluorophenyl)methylamino]amino]-5-(2-dimethoxyphosphoryloxyethylcarbamoylamino)pentyl] N-isoquinolin-3-ylcarbamate
PubChem CID66622717
Molecular FormulaC29H37ClFN6O8P
Molecular Weight683.07 g/mol
Exact Mass682.21
IUPAC Name[(2S)-2-[acetyl-[(2-chloro-3-fluorophenyl)methylamino]amino]-5-(2-dimethoxyphosphoryloxyethylcarbamoylamino)pentyl] N-isoquinolin-3-ylcarbamate
SMILESCOP(=O)(OC)OCCNC(=O)NCCC[C@@H](COC(=O)Nc1cc2ccccc2cn1)N(NCc1cccc(F)c1Cl)C(C)=O
InChIInChI=1S/C29H37ClFN6O8P/c1-20(38)37(35-18-23-10-6-12-25(31)27(23)30)24(11-7-13-32-28(39)33-14-15-45-46(41,42-2)43-3)19-44-29(40)36-26-16-21-8-4-5-9-22(21)17-34-26/h4-6,8-10,12,16-17,24,35H,7,11,13-15,18-19H2,1-3H3,(H2,32,33,39)(H,34,36,40)/t24-/m0/s1
InChIKeyYGZWQRMZLIEEOB-DEOSSOPVSA-N
XLogP4.99
TPSA169.45 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds17
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500683.07
LogP ≤ 54.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze [(2S)-2-[acetyl-[(2-chloro-3-fluorophenyl)methylamino]amino]-5-(2-dimethoxyphosphoryloxyethylcarbamoylamino)pentyl] 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

[(2S)-2-[acetyl-[(2-chloro-3-fluorophenyl)methylamino]amino]-6-phosphonooxyhexyl] N-(6-fluoroisoquinolin-3-yl)carbamate
CID 66622540
[(2S)-2-[acetyl-[(2-chloro-3-fluorophenyl)methylamino]amino]-3-(2-hydroxyethylamino)propyl] N-isoquinolin-3-ylcarbamate
CID 140542293
[(2R)-2-[acetyl-[(2,3-difluorophenyl)methylamino]amino]-6-phosphonooxyhexyl] N-isoquinolin-3-ylcarbamate
CID 66622211
[4-[acetyl-[(2,3-difluorophenyl)methylamino]amino]-5-(isoquinolin-3-ylcarbamoyloxy)pentyl] acetate
CID 66622114
[(2S)-2-[acetyl-[(2-chloro-3-fluorophenyl)methylamino]amino]-4-[(2-aminoacetyl)amino]butyl] N-(6-fluoroisoquinolin-3-yl)carbamate
CID 66621928
[(2S)-2-[acetyl-[(2-chloro-3-fluorophenyl)methylamino]amino]-4-[[(2S)-2-amino-3-hydroxypropanoyl]amino]butyl] N-(6-fluoroisoquinolin-3-yl)carbamate
CID 66622407
[(5S)-5-[acetyl-[(2-chloro-3-fluorophenyl)methylamino]amino]-6-[(6-fluoroisoquinolin-3-yl)carbamoyloxy]hexyl] (2R)-2-amino-3-methylbutanoate
CID 66622635
[(2S)-2-[acetyl-[(2-chloro-3-fluorophenyl)methylamino]amino]-3-[(4-benzoylbenzoyl)amino]propyl] N-(6-fluoroisoquinolin-3-yl)carbamate
CID 66622288
[(2S)-2-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]hexyl] N-isoquinolin-3-ylcarbamate
CID 173001221
[(2S,4R)-2-[acetyl-[(2-chloro-3-fluorophenyl)methylamino]amino]-4-hydroxy-5-phosphonooxypentyl] N-(6-fluoroisoquinolin-3-yl)carbamate
CID 66622577
[(2S)-2-[acetyl-[(2-chloro-3-fluorophenyl)methylamino]amino]-5-(4-cyclobutylpiperazin-1-yl)-5-oxopentyl] N-isoquinolin-3-ylcarbamate
CID 89414800
[(2S)-2-[acetyl-[(2-chloro-3-fluorophenyl)methylamino]amino]-5-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-5-oxopentyl] N-isoquinolin-3-ylcarbamate
CID 140542306

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[acetyl-[(2-chloro-3-fluorophenyl)methylamino]amino]-5-(2-dimethoxyphosphoryloxyethylcarbamoylamino)pentyl] N-isoquinolin-3-ylcarbamate?
The IUPAC name of [(2S)-2-[acetyl-[(2-chloro-3-fluorophenyl)methylamino]amino]-5-(2-dimethoxyphosphoryloxyethylcarbamoylamino)pentyl] N-isoquinolin-3-ylcarbamate (CID 66622717) is [(2S)-2-[acetyl-[(2-chloro-3-fluorophenyl)methylamino]amino]-5-(2-dimethoxyphosphoryloxyethylcarbamoylamino)pentyl] N-isoquinolin-3-ylcarbamate.
What is the SMILES notation for [(2S)-2-[acetyl-[(2-chloro-3-fluorophenyl)methylamino]amino]-5-(2-dimethoxyphosphoryloxyethylcarbamoylamino)pentyl] N-isoquinolin-3-ylcarbamate?
The canonical SMILES for [(2S)-2-[acetyl-[(2-chloro-3-fluorophenyl)methylamino]amino]-5-(2-dimethoxyphosphoryloxyethylcarbamoylamino)pentyl] N-isoquinolin-3-ylcarbamate is COP(=O)(OC)OCCNC(=O)NCCC[C@@H](COC(=O)Nc1cc2ccccc2cn1)N(NCc1cccc(F)c1Cl)C(C)=O.
What is the InChIKey of [(2S)-2-[acetyl-[(2-chloro-3-fluorophenyl)methylamino]amino]-5-(2-dimethoxyphosphoryloxyethylcarbamoylamino)pentyl] N-isoquinolin-3-ylcarbamate?
The InChIKey is YGZWQRMZLIEEOB-DEOSSOPVSA-N. The full InChI is InChI=1S/C29H37ClFN6O8P/c1-20(38)37(35-18-23-10-6-12-25(31)27(23)30)24(11-7-13-32-28(39)33-14-15-45-46(41,42-2)43-3)19-44-29(40)36-26-16-21-8-4-5-9-22(21)17-34-26/h4-6,8-10,12,16-17,24,35H,7,11,13-15,18-19H2,1-3H3,(H2,32,33,39)(H,34,36,40)/t24-/m0/s1.
What are the key properties of [(2S)-2-[acetyl-[(2-chloro-3-fluorophenyl)methylamino]amino]-5-(2-dimethoxyphosphoryloxyethylcarbamoylamino)pentyl] N-isoquinolin-3-ylcarbamate?
[(2S)-2-[acetyl-[(2-chloro-3-fluorophenyl)methylamino]amino]-5-(2-dimethoxyphosphoryloxyethylcarbamoylamino)pentyl] N-isoquinolin-3-ylcarbamate has a molecular weight of 683.07 g/mol, XLogP of 4.99, 17 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-[acetyl-[(2-chloro-3-fluorophenyl)methylamino]amino]-5-(2-dimethoxyphosphoryloxyethylcarbamoylamino)pentyl] N-isoquinolin-3-ylcarbamate is sourced from PubChem (CID 66622717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).