2-[[(2S)-1-(N-but-3-enyl-4-methoxyanilino)-3-(3,5-difluorophenyl)-1-oxopropan-2-yl]sulfamoylcarbamoylamino]-3-(3,5-difluorophenyl)-N-(4-methoxyphenyl)-N-prop-2-enylpropanamide

C40H41F4N5O7S — CID 145175846

IUPAC2-[[(2S)-1-(N-but-3-enyl-4-methoxyanilino)-3-(3,5-difluorophenyl)-1-oxopropan-2-yl]sulfamoylcarbamoylamino]-3-(3,5-difluorophenyl)-N-(4-methoxyphenyl)-N-prop-2-enylpropanamide
SMILESC=CCCN(C(=O)[C@H](Cc1cc(F)cc(F)c1)NS(=O)(=O)NC(=O)NC(Cc1cc(F)cc(F)c1)C(=O)N(CC=C)c1ccc(OC)cc1)c1ccc(OC)cc1
InChIInChI=1S/C40H41F4N5O7S/c1-5-7-17-49(33-10-14-35(56-4)15-11-33)39(51)37(23-27-20-30(43)25-31(44)21-27)46-57(53,54)47-40(52)45-36(22-26-18-28(41)24-29(42)19-26)38(50)48(16-6-2)32-8-12-34(55-3)13-9-32/h5-6,8-15,18-21,24-25,36-37,46H,1-2,7,16-17,22-23H2,3-4H3,(H2,45,47,52)/t36?,37-/m0/s1
InChIKeyQSKXXIUBMPGNSZ-RWXFGYRSSA-N
MW811.86 g/mol
LogP5.74
Rot. Bonds19

About 2-[[(2S)-1-(N-but-3-enyl-4-methoxyanilino)-3-(3,5-difluorophenyl)-1-oxopropan-2-yl]sulfamoylcarbamoylamino]-3-(3,5-difluorophenyl)-N-(4-methoxyphenyl)-N-prop-2-enylpropanamide

2-[[(2S)-1-(N-but-3-enyl-4-methoxyanilino)-3-(3,5-difluorophenyl)-1-oxopropan-2-yl]sulfamoylcarbamoylamino]-3-(3,5-difluorophenyl)-N-(4-methoxyphenyl)-N-prop-2-enylpropanamide (PubChem CID 145175846) has the molecular formula C40H41F4N5O7S and a molecular weight of 811.86 g/mol. Its IUPAC name is 2-[[(2S)-1-(N-but-3-enyl-4-methoxyanilino)-3-(3,5-difluorophenyl)-1-oxopropan-2-yl]sulfamoylcarbamoylamino]-3-(3,5-difluorophenyl)-N-(4-methoxyphenyl)-N-prop-2-enylpropanamide.

Molecular Properties

Compound Name2-[[(2S)-1-(N-but-3-enyl-4-methoxyanilino)-3-(3,5-difluorophenyl)-1-oxopropan-2-yl]sulfamoylcarbamoylamino]-3-(3,5-difluorophenyl)-N-(4-methoxyphenyl)-N-prop-2-enylpropanamide
PubChem CID145175846
Molecular FormulaC40H41F4N5O7S
Molecular Weight811.86 g/mol
Exact Mass811.27
IUPAC Name2-[[(2S)-1-(N-but-3-enyl-4-methoxyanilino)-3-(3,5-difluorophenyl)-1-oxopropan-2-yl]sulfamoylcarbamoylamino]-3-(3,5-difluorophenyl)-N-(4-methoxyphenyl)-N-prop-2-enylpropanamide
SMILESC=CCCN(C(=O)[C@H](Cc1cc(F)cc(F)c1)NS(=O)(=O)NC(=O)NC(Cc1cc(F)cc(F)c1)C(=O)N(CC=C)c1ccc(OC)cc1)c1ccc(OC)cc1
InChIInChI=1S/C40H41F4N5O7S/c1-5-7-17-49(33-10-14-35(56-4)15-11-33)39(51)37(23-27-20-30(43)25-31(44)21-27)46-57(53,54)47-40(52)45-36(22-26-18-28(41)24-29(42)19-26)38(50)48(16-6-2)32-8-12-34(55-3)13-9-32/h5-6,8-15,18-21,24-25,36-37,46H,1-2,7,16-17,22-23H2,3-4H3,(H2,45,47,52)/t36?,37-/m0/s1
InChIKeyQSKXXIUBMPGNSZ-RWXFGYRSSA-N
XLogP5.74
TPSA146.38 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds19
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500811.86
LogP ≤ 55.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-(1,3-benzothiazol-5-yl)-2-[[(2S)-1-[1,3-benzothiazol-5-yl(but-3-enyl)amino]-3-(3,5-difluorophenyl)-1-oxopropan-2-yl]sulfamoylcarbamoylamino]-N-but-3-enyl-3-(3,5-difluorophenyl)propanamide
CID 134344656
2-N-[(2S)-3-(3,5-difluorophenyl)-1-(4-methoxy-N-prop-2-enylanilino)-1-oxopropan-2-yl]-3,6-difluoro-1-N-[2-(4-methoxy-N-prop-2-enylanilino)-2-oxoethyl]benzene-1,2-dicarboxamide
CID 134344972
(2S)-N-(1,3-benzothiazol-5-yl)-N-but-3-enyl-3-(3,5-difluorophenyl)-2-[[(2S)-1-(3,5-difluorophenyl)-3-oxopropan-2-yl]sulfamoylcarbamoylamino]propanamide
CID 134345100
3-(3,5-difluorophenyl)-2-[(2-fluorophenyl)sulfonylcarbamoylamino]-N-(4-methoxyphenyl)-N-methylpropanamide
CID 118037987
(2S)-3-(3,5-difluorophenyl)-2-[[2-[3-[2-[[(2S)-3-(3,5-difluorophenyl)-1-(4-methoxy-N-methylanilino)-1-oxopropan-2-yl]amino]-2-oxoethyl]phenyl]acetyl]amino]-N-(4-methoxyphenyl)-N-methylpropanamide;(2S)-2-[[(2S)-3-(3,5-difluorophenyl)-1-(4-methoxy-N-methylanilino)-1-oxopropan-2-yl]carbamoylsulfamoylamino]-N-(4-methoxyphenyl)-N-methyl-3-phenylpropanamide;(2S)-2-[[(2S)-3-(3,5-difluorophenyl)-1-(4-methoxy-N-methylanilino)-1-oxopropan-2-yl]sulfamoylcarbamoylamino]-N-(4-methoxyphenyl)-N-methyl-3-phenylpropanamide;iron;(2S)-2-[[2-[3-[2-[[(2S)-1-(4-methoxy-N-methylanilino)-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-2-oxoimidazolidin-1-yl]acetyl]amino]-N-(4-methoxyphenyl)-N-methyl-3-phenylpropanamide;(2S)-2-[[2-[4-[2-[[(2S)-1-(4-methoxy-N-methylanilino)-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]phenyl]acetyl]amino]-N-(4-methoxyphenyl)-N-methyl-3-phenylpropanamide;bis(N-[(2S)-1-(4-methoxy-N-methylanilino)-1-oxo-3-phenylpropan-2-yl]cyclopentanecarboxamide)
CID 162294308
(2S)-3-(3,5-difluorophenyl)-2-[[2-[3-[2-[[(2S)-3-(3,5-difluorophenyl)-1-[N-(2-fluoroethyl)-4-methoxyanilino]-1-oxopropan-2-yl]amino]-2-oxoethyl]-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl]acetyl]amino]-N-(4-methoxyphenyl)-N-propylpropanamide
CID 134338258
(2S)-2-[[(2S)-1-(3-fluoro-N,5-dimethylanilino)-1-oxo-3-phenylpropan-2-yl]sulfamoylcarbamoylamino]-N-(3-fluoro-5-methylphenyl)-N-methyl-3-phenylpropanamide;sulfane
CID 162122650
(2S)-3-(3,5-difluorophenyl)-2-[[(2S)-3-(3,5-difluorophenyl)-1-(4-methoxy-N-methylanilino)-1-oxopropan-2-yl]sulfamoylmethylsulfonylmethyl]-N-(4-methoxyphenyl)-N-methylpropanamide
CID 134338303
(2S)-3-(3,5-difluorophenyl)-N-(4-methoxyphenyl)-N-methyl-2-[(2-naphthalen-2-ylacetyl)amino]propanamide
CID 175228171
N-ethyl-N-(4-methoxyphenyl)-3-phenyl-2-[[3-[(Z)-prop-1-enyl]phenyl]sulfonylcarbamoylamino]propanamide
CID 135264810
(2S)-3-(3,5-difluorophenyl)-2-[[(2S)-3-(3,5-difluorophenyl)-1-[methyl-(1-methylpyrazolo[3,4-b]pyridin-5-yl)amino]-1-oxopropan-2-yl]sulfamoylcarbamoylamino]-N-methyl-N-(1-methylindol-5-yl)propanamide
CID 134338294
(2S)-2-[(5-bromo-2-methylphenyl)sulfonylcarbamoylamino]-N-ethyl-N-(4-methoxyphenyl)-3-phenylpropanamide
CID 118037597

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-1-(N-but-3-enyl-4-methoxyanilino)-3-(3,5-difluorophenyl)-1-oxopropan-2-yl]sulfamoylcarbamoylamino]-3-(3,5-difluorophenyl)-N-(4-methoxyphenyl)-N-prop-2-enylpropanamide?
The IUPAC name of 2-[[(2S)-1-(N-but-3-enyl-4-methoxyanilino)-3-(3,5-difluorophenyl)-1-oxopropan-2-yl]sulfamoylcarbamoylamino]-3-(3,5-difluorophenyl)-N-(4-methoxyphenyl)-N-prop-2-enylpropanamide (CID 145175846) is 2-[[(2S)-1-(N-but-3-enyl-4-methoxyanilino)-3-(3,5-difluorophenyl)-1-oxopropan-2-yl]sulfamoylcarbamoylamino]-3-(3,5-difluorophenyl)-N-(4-methoxyphenyl)-N-prop-2-enylpropanamide.
What is the SMILES notation for 2-[[(2S)-1-(N-but-3-enyl-4-methoxyanilino)-3-(3,5-difluorophenyl)-1-oxopropan-2-yl]sulfamoylcarbamoylamino]-3-(3,5-difluorophenyl)-N-(4-methoxyphenyl)-N-prop-2-enylpropanamide?
The canonical SMILES for 2-[[(2S)-1-(N-but-3-enyl-4-methoxyanilino)-3-(3,5-difluorophenyl)-1-oxopropan-2-yl]sulfamoylcarbamoylamino]-3-(3,5-difluorophenyl)-N-(4-methoxyphenyl)-N-prop-2-enylpropanamide is C=CCCN(C(=O)[C@H](Cc1cc(F)cc(F)c1)NS(=O)(=O)NC(=O)NC(Cc1cc(F)cc(F)c1)C(=O)N(CC=C)c1ccc(OC)cc1)c1ccc(OC)cc1.
What is the InChIKey of 2-[[(2S)-1-(N-but-3-enyl-4-methoxyanilino)-3-(3,5-difluorophenyl)-1-oxopropan-2-yl]sulfamoylcarbamoylamino]-3-(3,5-difluorophenyl)-N-(4-methoxyphenyl)-N-prop-2-enylpropanamide?
The InChIKey is QSKXXIUBMPGNSZ-RWXFGYRSSA-N. The full InChI is InChI=1S/C40H41F4N5O7S/c1-5-7-17-49(33-10-14-35(56-4)15-11-33)39(51)37(23-27-20-30(43)25-31(44)21-27)46-57(53,54)47-40(52)45-36(22-26-18-28(41)24-29(42)19-26)38(50)48(16-6-2)32-8-12-34(55-3)13-9-32/h5-6,8-15,18-21,24-25,36-37,46H,1-2,7,16-17,22-23H2,3-4H3,(H2,45,47,52)/t36?,37-/m0/s1.
What are the key properties of 2-[[(2S)-1-(N-but-3-enyl-4-methoxyanilino)-3-(3,5-difluorophenyl)-1-oxopropan-2-yl]sulfamoylcarbamoylamino]-3-(3,5-difluorophenyl)-N-(4-methoxyphenyl)-N-prop-2-enylpropanamide?
2-[[(2S)-1-(N-but-3-enyl-4-methoxyanilino)-3-(3,5-difluorophenyl)-1-oxopropan-2-yl]sulfamoylcarbamoylamino]-3-(3,5-difluorophenyl)-N-(4-methoxyphenyl)-N-prop-2-enylpropanamide has a molecular weight of 811.86 g/mol, XLogP of 5.74, 19 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-1-(N-but-3-enyl-4-methoxyanilino)-3-(3,5-difluorophenyl)-1-oxopropan-2-yl]sulfamoylcarbamoylamino]-3-(3,5-difluorophenyl)-N-(4-methoxyphenyl)-N-prop-2-enylpropanamide is sourced from PubChem (CID 145175846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).