(3S)-5-fluoro-6-[(2-methoxy-2-oxoethyl)-(prop-2-enoxycarbonylsulfamoyl)amino]-3-(4-methylpentyl)-7-phenylmethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylic acid

C30H38FN3O9S — CID 155103390

IUPAC(3S)-5-fluoro-6-[(2-methoxy-2-oxoethyl)-(prop-2-enoxycarbonylsulfamoyl)amino]-3-(4-methylpentyl)-7-phenylmethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
SMILESC=CCOC(=O)NS(=O)(=O)N(CC(=O)OC)c1c(OCc2ccccc2)cc2c(c1F)C[C@H](CCCC(C)C)N(C(=O)O)C2
InChIInChI=1S/C30H38FN3O9S/c1-5-14-42-29(36)32-44(39,40)34(18-26(35)41-4)28-25(43-19-21-11-7-6-8-12-21)15-22-17-33(30(37)38)23(13-9-10-20(2)3)16-24(22)27(28)31/h5-8,11-12,15,20,23H,1,9-10,13-14,16-19H2,2-4H3,(H,32,36)(H,37,38)/t23-/m0/s1
InChIKeyOKQSSRHNDJQYHN-QHCPKHFHSA-N
MW635.71 g/mol
LogP4.77
Rot. Bonds14

About (3S)-5-fluoro-6-[(2-methoxy-2-oxoethyl)-(prop-2-enoxycarbonylsulfamoyl)amino]-3-(4-methylpentyl)-7-phenylmethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylic acid

(3S)-5-fluoro-6-[(2-methoxy-2-oxoethyl)-(prop-2-enoxycarbonylsulfamoyl)amino]-3-(4-methylpentyl)-7-phenylmethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylic acid (PubChem CID 155103390) has the molecular formula C30H38FN3O9S and a molecular weight of 635.71 g/mol. Its IUPAC name is (3S)-5-fluoro-6-[(2-methoxy-2-oxoethyl)-(prop-2-enoxycarbonylsulfamoyl)amino]-3-(4-methylpentyl)-7-phenylmethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylic acid.

Molecular Properties

Compound Name(3S)-5-fluoro-6-[(2-methoxy-2-oxoethyl)-(prop-2-enoxycarbonylsulfamoyl)amino]-3-(4-methylpentyl)-7-phenylmethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
PubChem CID155103390
Molecular FormulaC30H38FN3O9S
Molecular Weight635.71 g/mol
Exact Mass635.23
IUPAC Name(3S)-5-fluoro-6-[(2-methoxy-2-oxoethyl)-(prop-2-enoxycarbonylsulfamoyl)amino]-3-(4-methylpentyl)-7-phenylmethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
SMILESC=CCOC(=O)NS(=O)(=O)N(CC(=O)OC)c1c(OCc2ccccc2)cc2c(c1F)C[C@H](CCCC(C)C)N(C(=O)O)C2
InChIInChI=1S/C30H38FN3O9S/c1-5-14-42-29(36)32-44(39,40)34(18-26(35)41-4)28-25(43-19-21-11-7-6-8-12-21)15-22-17-33(30(37)38)23(13-9-10-20(2)3)16-24(22)27(28)31/h5-8,11-12,15,20,23H,1,9-10,13-14,16-19H2,2-4H3,(H,32,36)(H,37,38)/t23-/m0/s1
InChIKeyOKQSSRHNDJQYHN-QHCPKHFHSA-N
XLogP4.77
TPSA151.78 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500635.71
LogP ≤ 54.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (3S)-5-fluoro-6-[(2-methoxy-2-oxoethyl)-(prop-2-enoxycarbonylsulfamoyl)amino]-3-(4-methylpentyl)-7-phenylmethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylic acid with MolForge

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Related Compounds

(2R)-4-fluoro-5-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-(prop-2-enoxycarbonylsulfamoyl)amino]-6-phenylmethoxy-2-[tri(propan-2-yl)silyloxymethyl]-2,3-dihydroindole-1-carboxylic acid
CID 174048853
tert-butyl (2R)-4-fluoro-2-[[(2-methylpropan-2-yl)oxycarbonyl-(2-methylpropyl)amino]methyl]-5-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-(prop-2-enoxycarbonylsulfamoyl)amino]-6-phenylmethoxy-2,3-dihydroindole-1-carboxylate
CID 168884458
tert-butyl (2R)-4-fluoro-2-[[(2-methylpropan-2-yl)oxycarbonyl-propylamino]methyl]-5-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-(prop-2-enoxycarbonylsulfamoyl)amino]-6-phenylmethoxy-2,3-dihydroindole-1-carboxylate
CID 168884355
tert-butyl 2-[[(7R,8R)-7-(dibenzylamino)-1-fluoro-8-hydroxy-3-phenylmethoxy-5,6,7,8-tetrahydronaphthalen-2-yl]-(prop-2-enoxycarbonylsulfamoyl)amino]acetate
CID 162756723
tert-butyl (3S)-5-fluoro-3-(4-methylpentyl)-7-phenylmethoxy-6-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 155618451
methyl 2-[3-bromo-2-fluoro-N-[(2-methylpropan-2-yl)oxycarbonylsulfamoyl]-6-phenylmethoxyanilino]acetate
CID 177278707
methyl 2-[2-fluoro-4-formyl-3-[6-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]heptyl]-6-phenylmethoxy-N-(2,2,2-trifluoroacetyl)anilino]acetate
CID 175214497
tert-butyl 8-fluoro-7-[(2-methoxy-2-oxoethyl)-(2,2,2-trifluoroacetyl)amino]-4-methylidene-6-phenylmethoxy-1,3-dihydroisoquinoline-2-carboxylate
CID 155103574
prop-2-enyl (2S)-4-(methylamino)-2-(phenylmethoxycarbonylamino)butanoate
CID 140590597
tert-butyl (2R)-4-fluoro-2-[[(2-methylpropan-2-yl)oxycarbonyl-(2-methylpropyl)amino]methyl]-5-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-(2,2,2-trifluoroacetyl)amino]-6-phenylmethoxy-2,3-dihydroindole-1-carboxylate
CID 168884356
prop-2-enyl N-[2-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(1-hydroxyethyl)-2,3-dihydropyrrole-1-carbonyl]-4-methoxy-5-phenylmethoxyphenyl]carbamate
CID 22046680
prop-2-enyl 3-hydroxy-4-(2-phenylmethoxyphenoxy)pentanoate
CID 70503283

Frequently Asked Questions

What is the IUPAC name of (3S)-5-fluoro-6-[(2-methoxy-2-oxoethyl)-(prop-2-enoxycarbonylsulfamoyl)amino]-3-(4-methylpentyl)-7-phenylmethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylic acid?
The IUPAC name of (3S)-5-fluoro-6-[(2-methoxy-2-oxoethyl)-(prop-2-enoxycarbonylsulfamoyl)amino]-3-(4-methylpentyl)-7-phenylmethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylic acid (CID 155103390) is (3S)-5-fluoro-6-[(2-methoxy-2-oxoethyl)-(prop-2-enoxycarbonylsulfamoyl)amino]-3-(4-methylpentyl)-7-phenylmethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylic acid.
What is the SMILES notation for (3S)-5-fluoro-6-[(2-methoxy-2-oxoethyl)-(prop-2-enoxycarbonylsulfamoyl)amino]-3-(4-methylpentyl)-7-phenylmethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylic acid?
The canonical SMILES for (3S)-5-fluoro-6-[(2-methoxy-2-oxoethyl)-(prop-2-enoxycarbonylsulfamoyl)amino]-3-(4-methylpentyl)-7-phenylmethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylic acid is C=CCOC(=O)NS(=O)(=O)N(CC(=O)OC)c1c(OCc2ccccc2)cc2c(c1F)C[C@H](CCCC(C)C)N(C(=O)O)C2.
What is the InChIKey of (3S)-5-fluoro-6-[(2-methoxy-2-oxoethyl)-(prop-2-enoxycarbonylsulfamoyl)amino]-3-(4-methylpentyl)-7-phenylmethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylic acid?
The InChIKey is OKQSSRHNDJQYHN-QHCPKHFHSA-N. The full InChI is InChI=1S/C30H38FN3O9S/c1-5-14-42-29(36)32-44(39,40)34(18-26(35)41-4)28-25(43-19-21-11-7-6-8-12-21)15-22-17-33(30(37)38)23(13-9-10-20(2)3)16-24(22)27(28)31/h5-8,11-12,15,20,23H,1,9-10,13-14,16-19H2,2-4H3,(H,32,36)(H,37,38)/t23-/m0/s1.
What are the key properties of (3S)-5-fluoro-6-[(2-methoxy-2-oxoethyl)-(prop-2-enoxycarbonylsulfamoyl)amino]-3-(4-methylpentyl)-7-phenylmethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylic acid?
(3S)-5-fluoro-6-[(2-methoxy-2-oxoethyl)-(prop-2-enoxycarbonylsulfamoyl)amino]-3-(4-methylpentyl)-7-phenylmethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylic acid has a molecular weight of 635.71 g/mol, XLogP of 4.77, 14 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-5-fluoro-6-[(2-methoxy-2-oxoethyl)-(prop-2-enoxycarbonylsulfamoyl)amino]-3-(4-methylpentyl)-7-phenylmethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylic acid is sourced from PubChem (CID 155103390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).