[(2S,4R)-2-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]-4,5-dihydroxypentyl] 3-(6-fluoroisoquinolin-3-yl)propanoate

C26H28ClF2N3O5 — CID 143763428

IUPAC[(2S,4R)-2-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]-4,5-dihydroxypentyl] 3-(6-fluoroisoquinolin-3-yl)propanoate
SMILESCN(C(=O)NCc1cccc(F)c1Cl)[C@H](COC(=O)CCc1cc2cc(F)ccc2cn1)C[C@@H](O)CO
InChIInChI=1S/C26H28ClF2N3O5/c1-32(26(36)31-13-17-3-2-4-23(29)25(17)27)21(11-22(34)14-33)15-37-24(35)8-7-20-10-18-9-19(28)6-5-16(18)12-30-20/h2-6,9-10,12,21-22,33-34H,7-8,11,13-15H2,1H3,(H,31,36)/t21-,22+/m0/s1
InChIKeyLECNQHBFJQKQET-FCHUYYIVSA-N
MW535.98 g/mol
LogP3.60
Rot. Bonds11

About [(2S,4R)-2-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]-4,5-dihydroxypentyl] 3-(6-fluoroisoquinolin-3-yl)propanoate

[(2S,4R)-2-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]-4,5-dihydroxypentyl] 3-(6-fluoroisoquinolin-3-yl)propanoate (PubChem CID 143763428) has the molecular formula C26H28ClF2N3O5 and a molecular weight of 535.98 g/mol. Its IUPAC name is [(2S,4R)-2-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]-4,5-dihydroxypentyl] 3-(6-fluoroisoquinolin-3-yl)propanoate.

Molecular Properties

Compound Name[(2S,4R)-2-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]-4,5-dihydroxypentyl] 3-(6-fluoroisoquinolin-3-yl)propanoate
PubChem CID143763428
Molecular FormulaC26H28ClF2N3O5
Molecular Weight535.98 g/mol
Exact Mass535.17
IUPAC Name[(2S,4R)-2-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]-4,5-dihydroxypentyl] 3-(6-fluoroisoquinolin-3-yl)propanoate
SMILESCN(C(=O)NCc1cccc(F)c1Cl)[C@H](COC(=O)CCc1cc2cc(F)ccc2cn1)C[C@@H](O)CO
InChIInChI=1S/C26H28ClF2N3O5/c1-32(26(36)31-13-17-3-2-4-23(29)25(17)27)21(11-22(34)14-33)15-37-24(35)8-7-20-10-18-9-19(28)6-5-16(18)12-30-20/h2-6,9-10,12,21-22,33-34H,7-8,11,13-15H2,1H3,(H,31,36)/t21-,22+/m0/s1
InChIKeyLECNQHBFJQKQET-FCHUYYIVSA-N
XLogP3.60
TPSA111.99 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.98
LogP ≤ 53.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

[(2S)-8-amino-2-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]-8-cyanoiminooctyl] 3-(6-fluoroisoquinolin-3-yl)propanoate
CID 143764184
[2-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]-4-hydroxy-5-phosphonooxypentyl] N-(6-fluoroisoquinolin-3-yl)carbamate
CID 66622443
ethyl 4-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]-5-[(6-fluoroisoquinolin-3-yl)carbamoyloxy]pentanoate
CID 76655133
methyl 4-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]-5-[(6-fluoroisoquinolin-3-yl)carbamoyloxy]pentanoate
CID 66622174
1-[(5R)-6-amino-5-hydroxyhexan-3-yl]-3-[(2-chloro-3-fluorophenyl)methyl]-1-methylurea;N-(6-fluoroisoquinolin-3-yl)acetamide;methane
CID 143763501
2-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]pent-4-enyl N-(6-fluoroisoquinolin-3-yl)carbamate
CID 66622139
[(2S)-2-[(2-chloro-3-ethenylphenyl)methylcarbamoyl-methylamino]-4,4-difluoro-5-hydroxy-5-methylhexyl] 2-(6-fluoroisoquinolin-3-yl)acetate
CID 143763589
[3-[(2-aminoacetyl)amino]-2-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]propyl]-(6-fluoroisoquinolin-3-yl)carbamic acid
CID 91181437
[(2S)-2-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]-6-(3-hydroxypropylcarbamoylamino)hexyl] N-(6-fluoroisoquinolin-3-yl)carbamate
CID 163632241
[(2S)-2-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]-3-(phenylmethoxycarbonylamino)propyl]-(6-fluoroisoquinolin-3-yl)carbamic acid
CID 91544812
[(2S)-2-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]-5-(ethylcarbamoylamino)pentyl] N-(6-fluoroisoquinolin-3-yl)carbamate
CID 173080973
tert-butyl N-[(5S)-5-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]-6-[(6-fluoroisoquinolin-3-yl)carbamoyloxy]hexyl]carbamate
CID 149085090

Frequently Asked Questions

What is the IUPAC name of [(2S,4R)-2-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]-4,5-dihydroxypentyl] 3-(6-fluoroisoquinolin-3-yl)propanoate?
The IUPAC name of [(2S,4R)-2-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]-4,5-dihydroxypentyl] 3-(6-fluoroisoquinolin-3-yl)propanoate (CID 143763428) is [(2S,4R)-2-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]-4,5-dihydroxypentyl] 3-(6-fluoroisoquinolin-3-yl)propanoate.
What is the SMILES notation for [(2S,4R)-2-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]-4,5-dihydroxypentyl] 3-(6-fluoroisoquinolin-3-yl)propanoate?
The canonical SMILES for [(2S,4R)-2-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]-4,5-dihydroxypentyl] 3-(6-fluoroisoquinolin-3-yl)propanoate is CN(C(=O)NCc1cccc(F)c1Cl)[C@H](COC(=O)CCc1cc2cc(F)ccc2cn1)C[C@@H](O)CO.
What is the InChIKey of [(2S,4R)-2-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]-4,5-dihydroxypentyl] 3-(6-fluoroisoquinolin-3-yl)propanoate?
The InChIKey is LECNQHBFJQKQET-FCHUYYIVSA-N. The full InChI is InChI=1S/C26H28ClF2N3O5/c1-32(26(36)31-13-17-3-2-4-23(29)25(17)27)21(11-22(34)14-33)15-37-24(35)8-7-20-10-18-9-19(28)6-5-16(18)12-30-20/h2-6,9-10,12,21-22,33-34H,7-8,11,13-15H2,1H3,(H,31,36)/t21-,22+/m0/s1.
What are the key properties of [(2S,4R)-2-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]-4,5-dihydroxypentyl] 3-(6-fluoroisoquinolin-3-yl)propanoate?
[(2S,4R)-2-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]-4,5-dihydroxypentyl] 3-(6-fluoroisoquinolin-3-yl)propanoate has a molecular weight of 535.98 g/mol, XLogP of 3.60, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4R)-2-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]-4,5-dihydroxypentyl] 3-(6-fluoroisoquinolin-3-yl)propanoate is sourced from PubChem (CID 143763428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).