1-[(2S,3R)-4-(cyclopropylamino)-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-5-[(1-hydroxy-2-methylpropan-2-yl)sulfamoyl]-3-N,3-N-dipropylcyclohexa-3,5-diene-1,3-dicarboxamide

C31H46F2N4O6S — CID 151682933

IUPAC1-[(2S,3R)-4-(cyclopropylamino)-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-5-[(1-hydroxy-2-methylpropan-2-yl)sulfamoyl]-3-N,3-N-dipropylcyclohexa-3,5-diene-1,3-dicarboxamide
SMILESCCCN(CCC)C(=O)C1=CC(S(=O)(=O)NC(C)(C)CO)=CC(C(N)=O)([C@H](Cc2cc(F)cc(F)c2)[C@@H](O)CNC2CC2)C1
InChIInChI=1S/C31H46F2N4O6S/c1-5-9-37(10-6-2)28(40)21-14-25(44(42,43)36-30(3,4)19-38)17-31(16-21,29(34)41)26(27(39)18-35-24-7-8-24)13-20-11-22(32)15-23(33)12-20/h11-12,14-15,17,24,26-27,35-36,38-39H,5-10,13,16,18-19H2,1-4H3,(H2,34,41)/t26-,27+,31?/m1/s1
InChIKeyRAXNQLKJEZADKX-SCSQSSOESA-N
MW640.79 g/mol
LogP2.26
Rot. Bonds17

About 1-[(2S,3R)-4-(cyclopropylamino)-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-5-[(1-hydroxy-2-methylpropan-2-yl)sulfamoyl]-3-N,3-N-dipropylcyclohexa-3,5-diene-1,3-dicarboxamide

1-[(2S,3R)-4-(cyclopropylamino)-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-5-[(1-hydroxy-2-methylpropan-2-yl)sulfamoyl]-3-N,3-N-dipropylcyclohexa-3,5-diene-1,3-dicarboxamide (PubChem CID 151682933) has the molecular formula C31H46F2N4O6S and a molecular weight of 640.79 g/mol. Its IUPAC name is 1-[(2S,3R)-4-(cyclopropylamino)-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-5-[(1-hydroxy-2-methylpropan-2-yl)sulfamoyl]-3-N,3-N-dipropylcyclohexa-3,5-diene-1,3-dicarboxamide.

Molecular Properties

Compound Name1-[(2S,3R)-4-(cyclopropylamino)-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-5-[(1-hydroxy-2-methylpropan-2-yl)sulfamoyl]-3-N,3-N-dipropylcyclohexa-3,5-diene-1,3-dicarboxamide
PubChem CID151682933
Molecular FormulaC31H46F2N4O6S
Molecular Weight640.79 g/mol
Exact Mass640.31
IUPAC Name1-[(2S,3R)-4-(cyclopropylamino)-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-5-[(1-hydroxy-2-methylpropan-2-yl)sulfamoyl]-3-N,3-N-dipropylcyclohexa-3,5-diene-1,3-dicarboxamide
SMILESCCCN(CCC)C(=O)C1=CC(S(=O)(=O)NC(C)(C)CO)=CC(C(N)=O)([C@H](Cc2cc(F)cc(F)c2)[C@@H](O)CNC2CC2)C1
InChIInChI=1S/C31H46F2N4O6S/c1-5-9-37(10-6-2)28(40)21-14-25(44(42,43)36-30(3,4)19-38)17-31(16-21,29(34)41)26(27(39)18-35-24-7-8-24)13-20-11-22(32)15-23(33)12-20/h11-12,14-15,17,24,26-27,35-36,38-39H,5-10,13,16,18-19H2,1-4H3,(H2,34,41)/t26-,27+,31?/m1/s1
InChIKeyRAXNQLKJEZADKX-SCSQSSOESA-N
XLogP2.26
TPSA162.06 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500640.79
LogP ≤ 52.26
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Analyze 1-[(2S,3R)-4-(cyclopropylamino)-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-5-[(1-hydroxy-2-methylpropan-2-yl)sulfamoyl]-3-N,3-N-dipropylcyclohexa-3,5-diene-1,3-dicarboxamide with MolForge

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Related Compounds

1-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-5-(3-hydroxypropylsulfamoyl)-3-N,3-N-dipropylcyclohexa-3,5-diene-1,3-dicarboxamide
CID 151182654
1-[(2S,3R)-4-[(1-carbamoylcyclohexyl)amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-5-methyl-3-N,3-N-dipropylcyclohexa-3,5-diene-1,3-dicarboxamide
CID 150300212
1-[(2S,3R)-4-(benzylamino)-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-5-fluoro-3-N,3-N-dipropylcyclohexa-3,5-diene-1,3-dicarboxamide
CID 150765634
1-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-(2-propoxyethylamino)butan-2-yl]-5-methyl-3-N,3-N-dipropylcyclohexa-3,5-diene-1,3-dicarboxamide
CID 150125372
1-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-(3-methylphenyl)cyclopropyl]amino]butan-2-yl]-5-methyl-3-N,3-N-dipropylcyclohexa-3,5-diene-1,3-dicarboxamide
CID 151142822
1-[(2S,3R)-1-(3,5-difluorophenyl)-4-[2-(3-ethylphenyl)propan-2-ylamino]-3-hydroxybutan-2-yl]-5-ethynyl-3-N,3-N-dipropylcyclohexa-3,5-diene-1,3-dicarboxamide
CID 151411975
1-[(2S,3R)-4-[(2-butyl-4-chloro-1H-imidazol-5-yl)methylamino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-5-methyl-3-N,3-N-dipropylcyclohexa-3,5-diene-1,3-dicarboxamide
CID 150272704
1-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[3-(4-hydroxybut-1-ynyl)phenyl]methylamino]butan-2-yl]-5-methyl-3-N,3-N-dipropylcyclohexa-3,5-diene-1,3-dicarboxamide
CID 151061148
1-[(2S,3R)-4-[benzyl(cyanomethyl)amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-5-methyl-3-N,3-N-dipropylcyclohexa-3,5-diene-1,3-dicarboxamide
CID 150679312
1-[(2S,3R)-4-[[3-(5-acetylthiophen-2-yl)phenyl]methylamino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-5-methyl-3-N,3-N-dipropylcyclohexa-3,5-diene-1,3-dicarboxamide
CID 150434694
1-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-5-(3-methyl-1,2-oxazol-4-yl)-3-N,3-N-dipropylcyclohexa-3,5-diene-1,3-dicarboxamide
CID 152666292
1-[(2S,3R)-4-(butylamino)-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-5-methyl-1-N,1-N-dipropylcyclohexa-3,5-diene-1,3-dicarboxamide
CID 154452395

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,3R)-4-(cyclopropylamino)-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-5-[(1-hydroxy-2-methylpropan-2-yl)sulfamoyl]-3-N,3-N-dipropylcyclohexa-3,5-diene-1,3-dicarboxamide?
The IUPAC name of 1-[(2S,3R)-4-(cyclopropylamino)-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-5-[(1-hydroxy-2-methylpropan-2-yl)sulfamoyl]-3-N,3-N-dipropylcyclohexa-3,5-diene-1,3-dicarboxamide (CID 151682933) is 1-[(2S,3R)-4-(cyclopropylamino)-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-5-[(1-hydroxy-2-methylpropan-2-yl)sulfamoyl]-3-N,3-N-dipropylcyclohexa-3,5-diene-1,3-dicarboxamide.
What is the SMILES notation for 1-[(2S,3R)-4-(cyclopropylamino)-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-5-[(1-hydroxy-2-methylpropan-2-yl)sulfamoyl]-3-N,3-N-dipropylcyclohexa-3,5-diene-1,3-dicarboxamide?
The canonical SMILES for 1-[(2S,3R)-4-(cyclopropylamino)-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-5-[(1-hydroxy-2-methylpropan-2-yl)sulfamoyl]-3-N,3-N-dipropylcyclohexa-3,5-diene-1,3-dicarboxamide is CCCN(CCC)C(=O)C1=CC(S(=O)(=O)NC(C)(C)CO)=CC(C(N)=O)([C@H](Cc2cc(F)cc(F)c2)[C@@H](O)CNC2CC2)C1.
What is the InChIKey of 1-[(2S,3R)-4-(cyclopropylamino)-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-5-[(1-hydroxy-2-methylpropan-2-yl)sulfamoyl]-3-N,3-N-dipropylcyclohexa-3,5-diene-1,3-dicarboxamide?
The InChIKey is RAXNQLKJEZADKX-SCSQSSOESA-N. The full InChI is InChI=1S/C31H46F2N4O6S/c1-5-9-37(10-6-2)28(40)21-14-25(44(42,43)36-30(3,4)19-38)17-31(16-21,29(34)41)26(27(39)18-35-24-7-8-24)13-20-11-22(32)15-23(33)12-20/h11-12,14-15,17,24,26-27,35-36,38-39H,5-10,13,16,18-19H2,1-4H3,(H2,34,41)/t26-,27+,31?/m1/s1.
What are the key properties of 1-[(2S,3R)-4-(cyclopropylamino)-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-5-[(1-hydroxy-2-methylpropan-2-yl)sulfamoyl]-3-N,3-N-dipropylcyclohexa-3,5-diene-1,3-dicarboxamide?
1-[(2S,3R)-4-(cyclopropylamino)-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-5-[(1-hydroxy-2-methylpropan-2-yl)sulfamoyl]-3-N,3-N-dipropylcyclohexa-3,5-diene-1,3-dicarboxamide has a molecular weight of 640.79 g/mol, XLogP of 2.26, 17 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,3R)-4-(cyclopropylamino)-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-5-[(1-hydroxy-2-methylpropan-2-yl)sulfamoyl]-3-N,3-N-dipropylcyclohexa-3,5-diene-1,3-dicarboxamide is sourced from PubChem (CID 151682933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).