3-N-[(2S,3R)-4-(cyclopropylamino)-3-hydroxy-1-phenylbutan-2-yl]-5-[dimethylsulfamoyl(methyl)amino]-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide

C32H41N5O5S — CID 11410903

IUPAC3-N-[(2S,3R)-4-(cyclopropylamino)-3-hydroxy-1-phenylbutan-2-yl]-5-[dimethylsulfamoyl(methyl)amino]-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide
SMILESC[C@@H](NC(=O)c1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNC2CC2)cc(N(C)S(=O)(=O)N(C)C)c1)c1ccccc1
InChIInChI=1S/C32H41N5O5S/c1-22(24-13-9-6-10-14-24)34-31(39)25-18-26(20-28(19-25)37(4)43(41,42)36(2)3)32(40)35-29(17-23-11-7-5-8-12-23)30(38)21-33-27-15-16-27/h5-14,18-20,22,27,29-30,33,38H,15-17,21H2,1-4H3,(H,34,39)(H,35,40)/t22-,29+,30-/m1/s1
InChIKeyRTCBCUCWGQILHI-ZDERHKTGSA-N
MW607.78 g/mol
LogP2.87
Rot. Bonds14

About 3-N-[(2S,3R)-4-(cyclopropylamino)-3-hydroxy-1-phenylbutan-2-yl]-5-[dimethylsulfamoyl(methyl)amino]-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide

3-N-[(2S,3R)-4-(cyclopropylamino)-3-hydroxy-1-phenylbutan-2-yl]-5-[dimethylsulfamoyl(methyl)amino]-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide (PubChem CID 11410903) has the molecular formula C32H41N5O5S and a molecular weight of 607.78 g/mol. Its IUPAC name is 3-N-[(2S,3R)-4-(cyclopropylamino)-3-hydroxy-1-phenylbutan-2-yl]-5-[dimethylsulfamoyl(methyl)amino]-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide.

Molecular Properties

Compound Name3-N-[(2S,3R)-4-(cyclopropylamino)-3-hydroxy-1-phenylbutan-2-yl]-5-[dimethylsulfamoyl(methyl)amino]-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide
PubChem CID11410903
Molecular FormulaC32H41N5O5S
Molecular Weight607.78 g/mol
Exact Mass607.28
IUPAC Name3-N-[(2S,3R)-4-(cyclopropylamino)-3-hydroxy-1-phenylbutan-2-yl]-5-[dimethylsulfamoyl(methyl)amino]-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide
SMILESC[C@@H](NC(=O)c1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNC2CC2)cc(N(C)S(=O)(=O)N(C)C)c1)c1ccccc1
InChIInChI=1S/C32H41N5O5S/c1-22(24-13-9-6-10-14-24)34-31(39)25-18-26(20-28(19-25)37(4)43(41,42)36(2)3)32(40)35-29(17-23-11-7-5-8-12-23)30(38)21-33-27-15-16-27/h5-14,18-20,22,27,29-30,33,38H,15-17,21H2,1-4H3,(H,34,39)(H,35,40)/t22-,29+,30-/m1/s1
InChIKeyRTCBCUCWGQILHI-ZDERHKTGSA-N
XLogP2.87
TPSA131.08 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500607.78
LogP ≤ 52.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 3-N-[(2S,3R)-4-(cyclopropylamino)-3-hydroxy-1-phenylbutan-2-yl]-5-[dimethylsulfamoyl(methyl)amino]-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(1S,2R)-1-Benzyl-3-(cyclopropylamino)-2-hydroxypropyl]-5-[methyl(methylsulfonyl)amino]-N'-[(1R)-1-phenylethyl]isophthalamide
CID 5287532
N-((1S,2R)-3-(((1S)-2-(Cyclohexylamino)-1--methyl-2-oxoethyl)amino)-2-hydroxy-1-(phenylmethyl)propyl)-3-(ethylamino)-5-((methylsulfonyl)(phenyl)amino)benzamide
CID 9939419
N-[(1s,2r)-1-Benzyl-3-(Cyclohexylamino)-2-Hydroxypropyl]-3-(Ethylamino)-5-(2-Oxopyrrolidin-1-Yl)benzamide
CID 9983140
N-[(1s,2r)-1-Benzyl-2-Hydroxy-3-{[3-(Trifluoromethyl)benzyl]amino}propyl]-3-(Ethylamino)-5-(2-Oxopyrrolidin-1-Yl)benzamide
CID 10008157
N-((1S,2R)-3-(((1S)-2-(Cyclohexylamino)-1-methyl-2-oxoethyl)amino)-2-hydroxy-1-(phenylmethyl)propyl)-3-((methylsulfonyl)(phenyl)amino) benzamide
CID 10416248
1-N-[(1R)-1-(4-fluorophenyl)ethyl]-3-N-[(2S)-1-{[(1S)-3-hydroxy-1-[(2-methylpropyl)carbamoyl]propyl]amino}-3-phenylpropan-2-yl]-5-(N-methylmethanesulfonamido)benzene-1,3-dicarboxamide
CID 11342913
n-{(1s,2s)-1-Benzyl-2-hydroxy-2-[(4s)-1,2,2-trimethyl-5-oxoimidazolidin-4-yl]ethyl}-n'-[(1r)-1-(4-fluorophenyl)ethyl]-5-[methyl(methylsulfonyl)amino]isophthalamide
CID 16741230
N-[(1S,2R)-1-benzyl-3-{[(1S)-2-(cyclohexylamino)-1-methyl-2-oxoethyl]amino}-2-hydroxypropyl]-3-(ethylamino)-5-(2-oxopyrrolidin-1-yl)benzamide
CID 24882338
Hydroxyethylamine derivative, 4
CID 44143257
Hydroxyethylamine derivative, 7
CID 44143258
Hydroxyethylamine derivative, 10
CID 44143260
Hydroxyethylamine derivative, 25
CID 44143271

Frequently Asked Questions

What is the IUPAC name of 3-N-[(2S,3R)-4-(cyclopropylamino)-3-hydroxy-1-phenylbutan-2-yl]-5-[dimethylsulfamoyl(methyl)amino]-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide?
The IUPAC name of 3-N-[(2S,3R)-4-(cyclopropylamino)-3-hydroxy-1-phenylbutan-2-yl]-5-[dimethylsulfamoyl(methyl)amino]-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide (CID 11410903) is 3-N-[(2S,3R)-4-(cyclopropylamino)-3-hydroxy-1-phenylbutan-2-yl]-5-[dimethylsulfamoyl(methyl)amino]-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide.
What is the SMILES notation for 3-N-[(2S,3R)-4-(cyclopropylamino)-3-hydroxy-1-phenylbutan-2-yl]-5-[dimethylsulfamoyl(methyl)amino]-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide?
The canonical SMILES for 3-N-[(2S,3R)-4-(cyclopropylamino)-3-hydroxy-1-phenylbutan-2-yl]-5-[dimethylsulfamoyl(methyl)amino]-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide is C[C@@H](NC(=O)c1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNC2CC2)cc(N(C)S(=O)(=O)N(C)C)c1)c1ccccc1.
What is the InChIKey of 3-N-[(2S,3R)-4-(cyclopropylamino)-3-hydroxy-1-phenylbutan-2-yl]-5-[dimethylsulfamoyl(methyl)amino]-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide?
The InChIKey is RTCBCUCWGQILHI-ZDERHKTGSA-N. The full InChI is InChI=1S/C32H41N5O5S/c1-22(24-13-9-6-10-14-24)34-31(39)25-18-26(20-28(19-25)37(4)43(41,42)36(2)3)32(40)35-29(17-23-11-7-5-8-12-23)30(38)21-33-27-15-16-27/h5-14,18-20,22,27,29-30,33,38H,15-17,21H2,1-4H3,(H,34,39)(H,35,40)/t22-,29+,30-/m1/s1.
What are the key properties of 3-N-[(2S,3R)-4-(cyclopropylamino)-3-hydroxy-1-phenylbutan-2-yl]-5-[dimethylsulfamoyl(methyl)amino]-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide?
3-N-[(2S,3R)-4-(cyclopropylamino)-3-hydroxy-1-phenylbutan-2-yl]-5-[dimethylsulfamoyl(methyl)amino]-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide has a molecular weight of 607.78 g/mol, XLogP of 2.87, 14 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[(2S,3R)-4-(cyclopropylamino)-3-hydroxy-1-phenylbutan-2-yl]-5-[dimethylsulfamoyl(methyl)amino]-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide is sourced from PubChem (CID 11410903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).