[(3S)-3-[(2,3-difluorophenyl)methylcarbamoyl-methylamino]-3-[4-(1,4-dihydroxy-3-oxobutan-2-yl)oxybutyl]thiiran-2-yl]methyl N-isoquinolin-3-ylcarbamate

C30H34F2N4O7S — CID 143763412

IUPAC[(3S)-3-[(2,3-difluorophenyl)methylcarbamoyl-methylamino]-3-[4-(1,4-dihydroxy-3-oxobutan-2-yl)oxybutyl]thiiran-2-yl]methyl N-isoquinolin-3-ylcarbamate
SMILESCN(C(=O)NCc1cccc(F)c1F)[C@@]1(CCCCOC(CO)C(=O)CO)SC1COC(=O)Nc1cc2ccccc2cn1
InChIInChI=1S/C30H34F2N4O7S/c1-36(28(40)34-15-21-9-6-10-22(31)27(21)32)30(11-4-5-12-42-24(17-38)23(39)16-37)25(44-30)18-43-29(41)35-26-13-19-7-2-3-8-20(19)14-33-26/h2-3,6-10,13-14,24-25,37-38H,4-5,11-12,15-18H2,1H3,(H,34,40)(H,33,35,41)/t24?,25?,30-/m0/s1
InChIKeyAQSUALAENQNGCH-KBSXYSMTSA-N
MW632.69 g/mol
LogP3.82
Rot. Bonds15

About [(3S)-3-[(2,3-difluorophenyl)methylcarbamoyl-methylamino]-3-[4-(1,4-dihydroxy-3-oxobutan-2-yl)oxybutyl]thiiran-2-yl]methyl N-isoquinolin-3-ylcarbamate

[(3S)-3-[(2,3-difluorophenyl)methylcarbamoyl-methylamino]-3-[4-(1,4-dihydroxy-3-oxobutan-2-yl)oxybutyl]thiiran-2-yl]methyl N-isoquinolin-3-ylcarbamate (PubChem CID 143763412) has the molecular formula C30H34F2N4O7S and a molecular weight of 632.69 g/mol. Its IUPAC name is [(3S)-3-[(2,3-difluorophenyl)methylcarbamoyl-methylamino]-3-[4-(1,4-dihydroxy-3-oxobutan-2-yl)oxybutyl]thiiran-2-yl]methyl N-isoquinolin-3-ylcarbamate.

Molecular Properties

Compound Name[(3S)-3-[(2,3-difluorophenyl)methylcarbamoyl-methylamino]-3-[4-(1,4-dihydroxy-3-oxobutan-2-yl)oxybutyl]thiiran-2-yl]methyl N-isoquinolin-3-ylcarbamate
PubChem CID143763412
Molecular FormulaC30H34F2N4O7S
Molecular Weight632.69 g/mol
Exact Mass632.21
IUPAC Name[(3S)-3-[(2,3-difluorophenyl)methylcarbamoyl-methylamino]-3-[4-(1,4-dihydroxy-3-oxobutan-2-yl)oxybutyl]thiiran-2-yl]methyl N-isoquinolin-3-ylcarbamate
SMILESCN(C(=O)NCc1cccc(F)c1F)[C@@]1(CCCCOC(CO)C(=O)CO)SC1COC(=O)Nc1cc2ccccc2cn1
InChIInChI=1S/C30H34F2N4O7S/c1-36(28(40)34-15-21-9-6-10-22(31)27(21)32)30(11-4-5-12-42-24(17-38)23(39)16-37)25(44-30)18-43-29(41)35-26-13-19-7-2-3-8-20(19)14-33-26/h2-3,6-10,13-14,24-25,37-38H,4-5,11-12,15-18H2,1H3,(H,34,40)(H,33,35,41)/t24?,25?,30-/m0/s1
InChIKeyAQSUALAENQNGCH-KBSXYSMTSA-N
XLogP3.82
TPSA150.32 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500632.69
LogP ≤ 53.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(3S)-3-[(2,3-difluorophenyl)methylcarbamoyl-methylamino]-3-[4-(1,4-dihydroxy-3-oxobutan-2-yl)oxybutyl]thiiran-2-yl]methyl N-isoquinolin-3-ylcarbamate?
The IUPAC name of [(3S)-3-[(2,3-difluorophenyl)methylcarbamoyl-methylamino]-3-[4-(1,4-dihydroxy-3-oxobutan-2-yl)oxybutyl]thiiran-2-yl]methyl N-isoquinolin-3-ylcarbamate (CID 143763412) is [(3S)-3-[(2,3-difluorophenyl)methylcarbamoyl-methylamino]-3-[4-(1,4-dihydroxy-3-oxobutan-2-yl)oxybutyl]thiiran-2-yl]methyl N-isoquinolin-3-ylcarbamate.
What is the SMILES notation for [(3S)-3-[(2,3-difluorophenyl)methylcarbamoyl-methylamino]-3-[4-(1,4-dihydroxy-3-oxobutan-2-yl)oxybutyl]thiiran-2-yl]methyl N-isoquinolin-3-ylcarbamate?
The canonical SMILES for [(3S)-3-[(2,3-difluorophenyl)methylcarbamoyl-methylamino]-3-[4-(1,4-dihydroxy-3-oxobutan-2-yl)oxybutyl]thiiran-2-yl]methyl N-isoquinolin-3-ylcarbamate is CN(C(=O)NCc1cccc(F)c1F)[C@@]1(CCCCOC(CO)C(=O)CO)SC1COC(=O)Nc1cc2ccccc2cn1.
What is the InChIKey of [(3S)-3-[(2,3-difluorophenyl)methylcarbamoyl-methylamino]-3-[4-(1,4-dihydroxy-3-oxobutan-2-yl)oxybutyl]thiiran-2-yl]methyl N-isoquinolin-3-ylcarbamate?
The InChIKey is AQSUALAENQNGCH-KBSXYSMTSA-N. The full InChI is InChI=1S/C30H34F2N4O7S/c1-36(28(40)34-15-21-9-6-10-22(31)27(21)32)30(11-4-5-12-42-24(17-38)23(39)16-37)25(44-30)18-43-29(41)35-26-13-19-7-2-3-8-20(19)14-33-26/h2-3,6-10,13-14,24-25,37-38H,4-5,11-12,15-18H2,1H3,(H,34,40)(H,33,35,41)/t24?,25?,30-/m0/s1.
What are the key properties of [(3S)-3-[(2,3-difluorophenyl)methylcarbamoyl-methylamino]-3-[4-(1,4-dihydroxy-3-oxobutan-2-yl)oxybutyl]thiiran-2-yl]methyl N-isoquinolin-3-ylcarbamate?
[(3S)-3-[(2,3-difluorophenyl)methylcarbamoyl-methylamino]-3-[4-(1,4-dihydroxy-3-oxobutan-2-yl)oxybutyl]thiiran-2-yl]methyl N-isoquinolin-3-ylcarbamate has a molecular weight of 632.69 g/mol, XLogP of 3.82, 15 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-[(2,3-difluorophenyl)methylcarbamoyl-methylamino]-3-[4-(1,4-dihydroxy-3-oxobutan-2-yl)oxybutyl]thiiran-2-yl]methyl N-isoquinolin-3-ylcarbamate is sourced from PubChem (CID 143763412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).