methyl (5S)-5-[[2-[(2-chloro-3-fluorophenyl)methylamino]acetyl]amino]-6-(isoquinolin-3-ylcarbamoyloxy)hexanoate

C26H28ClFN4O5 — CID 174615664

IUPACmethyl (5S)-5-[[2-[(2-chloro-3-fluorophenyl)methylamino]acetyl]amino]-6-(isoquinolin-3-ylcarbamoyloxy)hexanoate
SMILESCOC(=O)CCC[C@@H](COC(=O)Nc1cc2ccccc2cn1)NC(=O)CNCc1cccc(F)c1Cl
InChIInChI=1S/C26H28ClFN4O5/c1-36-24(34)11-5-9-20(31-23(33)15-29-13-19-8-4-10-21(28)25(19)27)16-37-26(35)32-22-12-17-6-2-3-7-18(17)14-30-22/h2-4,6-8,10,12,14,20,29H,5,9,11,13,15-16H2,1H3,(H,31,33)(H,30,32,35)/t20-/m0/s1
InChIKeyAUEFGJWZZMNNMR-FQEVSTJZSA-N
MW530.98 g/mol
LogP4.19
Rot. Bonds12

About methyl (5S)-5-[[2-[(2-chloro-3-fluorophenyl)methylamino]acetyl]amino]-6-(isoquinolin-3-ylcarbamoyloxy)hexanoate

methyl (5S)-5-[[2-[(2-chloro-3-fluorophenyl)methylamino]acetyl]amino]-6-(isoquinolin-3-ylcarbamoyloxy)hexanoate (PubChem CID 174615664) has the molecular formula C26H28ClFN4O5 and a molecular weight of 530.98 g/mol. Its IUPAC name is methyl (5S)-5-[[2-[(2-chloro-3-fluorophenyl)methylamino]acetyl]amino]-6-(isoquinolin-3-ylcarbamoyloxy)hexanoate.

Molecular Properties

Compound Namemethyl (5S)-5-[[2-[(2-chloro-3-fluorophenyl)methylamino]acetyl]amino]-6-(isoquinolin-3-ylcarbamoyloxy)hexanoate
PubChem CID174615664
Molecular FormulaC26H28ClFN4O5
Molecular Weight530.98 g/mol
Exact Mass530.17
IUPAC Namemethyl (5S)-5-[[2-[(2-chloro-3-fluorophenyl)methylamino]acetyl]amino]-6-(isoquinolin-3-ylcarbamoyloxy)hexanoate
SMILESCOC(=O)CCC[C@@H](COC(=O)Nc1cc2ccccc2cn1)NC(=O)CNCc1cccc(F)c1Cl
InChIInChI=1S/C26H28ClFN4O5/c1-36-24(34)11-5-9-20(31-23(33)15-29-13-19-8-4-10-21(28)25(19)27)16-37-26(35)32-22-12-17-6-2-3-7-18(17)14-30-22/h2-4,6-8,10,12,14,20,29H,5,9,11,13,15-16H2,1H3,(H,31,33)(H,30,32,35)/t20-/m0/s1
InChIKeyAUEFGJWZZMNNMR-FQEVSTJZSA-N
XLogP4.19
TPSA118.65 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.98
LogP ≤ 54.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl (5S)-5-[[2-[(2-chloro-3-fluorophenyl)methylamino]acetyl]amino]-6-(isoquinolin-3-ylcarbamoyloxy)hexanoate?
The IUPAC name of methyl (5S)-5-[[2-[(2-chloro-3-fluorophenyl)methylamino]acetyl]amino]-6-(isoquinolin-3-ylcarbamoyloxy)hexanoate (CID 174615664) is methyl (5S)-5-[[2-[(2-chloro-3-fluorophenyl)methylamino]acetyl]amino]-6-(isoquinolin-3-ylcarbamoyloxy)hexanoate.
What is the SMILES notation for methyl (5S)-5-[[2-[(2-chloro-3-fluorophenyl)methylamino]acetyl]amino]-6-(isoquinolin-3-ylcarbamoyloxy)hexanoate?
The canonical SMILES for methyl (5S)-5-[[2-[(2-chloro-3-fluorophenyl)methylamino]acetyl]amino]-6-(isoquinolin-3-ylcarbamoyloxy)hexanoate is COC(=O)CCC[C@@H](COC(=O)Nc1cc2ccccc2cn1)NC(=O)CNCc1cccc(F)c1Cl.
What is the InChIKey of methyl (5S)-5-[[2-[(2-chloro-3-fluorophenyl)methylamino]acetyl]amino]-6-(isoquinolin-3-ylcarbamoyloxy)hexanoate?
The InChIKey is AUEFGJWZZMNNMR-FQEVSTJZSA-N. The full InChI is InChI=1S/C26H28ClFN4O5/c1-36-24(34)11-5-9-20(31-23(33)15-29-13-19-8-4-10-21(28)25(19)27)16-37-26(35)32-22-12-17-6-2-3-7-18(17)14-30-22/h2-4,6-8,10,12,14,20,29H,5,9,11,13,15-16H2,1H3,(H,31,33)(H,30,32,35)/t20-/m0/s1.
What are the key properties of methyl (5S)-5-[[2-[(2-chloro-3-fluorophenyl)methylamino]acetyl]amino]-6-(isoquinolin-3-ylcarbamoyloxy)hexanoate?
methyl (5S)-5-[[2-[(2-chloro-3-fluorophenyl)methylamino]acetyl]amino]-6-(isoquinolin-3-ylcarbamoyloxy)hexanoate has a molecular weight of 530.98 g/mol, XLogP of 4.19, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (5S)-5-[[2-[(2-chloro-3-fluorophenyl)methylamino]acetyl]amino]-6-(isoquinolin-3-ylcarbamoyloxy)hexanoate is sourced from PubChem (CID 174615664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).