[2-[(3,4-dimethylphenyl)methyl]-3-[[(1R)-1-[4-(methanesulfonamido)phenyl]ethyl]carbamoylamino]propyl] 2,2-dimethylpropanoate

C27H39N3O5S — CID 139248253

IUPAC[2-[(3,4-dimethylphenyl)methyl]-3-[[(1R)-1-[4-(methanesulfonamido)phenyl]ethyl]carbamoylamino]propyl] 2,2-dimethylpropanoate
SMILESCc1ccc(CC(CNC(=O)N[C@H](C)c2ccc(NS(C)(=O)=O)cc2)COC(=O)C(C)(C)C)cc1C
InChIInChI=1S/C27H39N3O5S/c1-18-8-9-21(14-19(18)2)15-22(17-35-25(31)27(4,5)6)16-28-26(32)29-20(3)23-10-12-24(13-11-23)30-36(7,33)34/h8-14,20,22,30H,15-17H2,1-7H3,(H2,28,29,32)/t20-,22?/m1/s1
InChIKeyURUGHHASXIFEOE-PSDZMVHGSA-N
MW517.69 g/mol
LogP4.48
Rot. Bonds10

About [2-[(3,4-dimethylphenyl)methyl]-3-[[(1R)-1-[4-(methanesulfonamido)phenyl]ethyl]carbamoylamino]propyl] 2,2-dimethylpropanoate

[2-[(3,4-dimethylphenyl)methyl]-3-[[(1R)-1-[4-(methanesulfonamido)phenyl]ethyl]carbamoylamino]propyl] 2,2-dimethylpropanoate (PubChem CID 139248253) has the molecular formula C27H39N3O5S and a molecular weight of 517.69 g/mol. Its IUPAC name is [2-[(3,4-dimethylphenyl)methyl]-3-[[(1R)-1-[4-(methanesulfonamido)phenyl]ethyl]carbamoylamino]propyl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[2-[(3,4-dimethylphenyl)methyl]-3-[[(1R)-1-[4-(methanesulfonamido)phenyl]ethyl]carbamoylamino]propyl] 2,2-dimethylpropanoate
PubChem CID139248253
Molecular FormulaC27H39N3O5S
Molecular Weight517.69 g/mol
Exact Mass517.26
IUPAC Name[2-[(3,4-dimethylphenyl)methyl]-3-[[(1R)-1-[4-(methanesulfonamido)phenyl]ethyl]carbamoylamino]propyl] 2,2-dimethylpropanoate
SMILESCc1ccc(CC(CNC(=O)N[C@H](C)c2ccc(NS(C)(=O)=O)cc2)COC(=O)C(C)(C)C)cc1C
InChIInChI=1S/C27H39N3O5S/c1-18-8-9-21(14-19(18)2)15-22(17-35-25(31)27(4,5)6)16-28-26(32)29-20(3)23-10-12-24(13-11-23)30-36(7,33)34/h8-14,20,22,30H,15-17H2,1-7H3,(H2,28,29,32)/t20-,22?/m1/s1
InChIKeyURUGHHASXIFEOE-PSDZMVHGSA-N
XLogP4.48
TPSA113.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.69
LogP ≤ 54.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze [2-[(3,4-dimethylphenyl)methyl]-3-[[(1R)-1-[4-(methanesulfonamido)phenyl]ethyl]carbamoylamino]propyl] 2,2-dimethylpropanoate 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

[(2R)-2-[(4-tert-butylphenyl)methyl]-3-[[(1R)-1-[4-(methanesulfonamido)phenyl]ethyl]carbamothioylamino]propyl] 2,2-dimethylpropanoate
CID 87916668
[(2R)-2-benzyl-3-[1-[4-(methanesulfonamido)phenyl]ethylcarbamothioylamino]propyl] 2,2-dimethylpropanoate
CID 91183309
[(2R)-2-benzyl-3-[[(1S)-1-[4-(methanesulfonamido)phenyl]ethyl]carbamothioylamino]propyl] 2,2-dimethylpropanoate
CID 87916665
[2-[(3,4-dimethylphenyl)methyl]-3-[2-[3-fluoro-4-(methanesulfonamido)phenyl]propanoylamino]propyl] 2,2-dimethylpropanoate
CID 11443800
[2-[(3,4-dimethylphenyl)methyl]-4-methylpentyl] 2,2-dimethylpropanoate
CID 21035535
[(2R)-4-(3,4-dimethylphenyl)-2-[[4-(methanesulfonamido)phenyl]methylcarbamothioylamino]butyl] 2,2-dimethylpropanoate
CID 92756444
[(2R)-2-[[(1R)-1-[4-(methanesulfonamido)phenyl]ethyl]carbamothioylamino]-3-phenylpropyl] 2,2-dimethylpropanoate
CID 86298691
[2-[1-[4-(methanesulfonamido)phenyl]ethylcarbamothioylamino]-3-phenylpropyl] 2,2-dimethylpropanoate
CID 11454671
[2-[[carbamothioyl-[[4-(methanesulfonamido)phenyl]methyl]amino]methyl]-4-(3,4-dimethylphenyl)butyl] 2,2-dimethylpropanoate
CID 87812976
[(2S)-2-[(4-tert-butylphenyl)methyl]-3-[[(2S)-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanoyl]amino]propyl] 2,2-dimethylpropanoate
CID 24754528
[2-benzyl-3-[[(2S)-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanoyl]amino]propyl] 2,2-dimethylpropanoate
CID 139248246
[(2R)-2-benzyl-3-[carbamothioyl-[(1R)-1-[4-(methanesulfonamido)phenyl]ethyl]amino]propyl] 2,2-dimethylpropanoate
CID 142984279

Frequently Asked Questions

What is the IUPAC name of [2-[(3,4-dimethylphenyl)methyl]-3-[[(1R)-1-[4-(methanesulfonamido)phenyl]ethyl]carbamoylamino]propyl] 2,2-dimethylpropanoate?
The IUPAC name of [2-[(3,4-dimethylphenyl)methyl]-3-[[(1R)-1-[4-(methanesulfonamido)phenyl]ethyl]carbamoylamino]propyl] 2,2-dimethylpropanoate (CID 139248253) is [2-[(3,4-dimethylphenyl)methyl]-3-[[(1R)-1-[4-(methanesulfonamido)phenyl]ethyl]carbamoylamino]propyl] 2,2-dimethylpropanoate.
What is the SMILES notation for [2-[(3,4-dimethylphenyl)methyl]-3-[[(1R)-1-[4-(methanesulfonamido)phenyl]ethyl]carbamoylamino]propyl] 2,2-dimethylpropanoate?
The canonical SMILES for [2-[(3,4-dimethylphenyl)methyl]-3-[[(1R)-1-[4-(methanesulfonamido)phenyl]ethyl]carbamoylamino]propyl] 2,2-dimethylpropanoate is Cc1ccc(CC(CNC(=O)N[C@H](C)c2ccc(NS(C)(=O)=O)cc2)COC(=O)C(C)(C)C)cc1C.
What is the InChIKey of [2-[(3,4-dimethylphenyl)methyl]-3-[[(1R)-1-[4-(methanesulfonamido)phenyl]ethyl]carbamoylamino]propyl] 2,2-dimethylpropanoate?
The InChIKey is URUGHHASXIFEOE-PSDZMVHGSA-N. The full InChI is InChI=1S/C27H39N3O5S/c1-18-8-9-21(14-19(18)2)15-22(17-35-25(31)27(4,5)6)16-28-26(32)29-20(3)23-10-12-24(13-11-23)30-36(7,33)34/h8-14,20,22,30H,15-17H2,1-7H3,(H2,28,29,32)/t20-,22?/m1/s1.
What are the key properties of [2-[(3,4-dimethylphenyl)methyl]-3-[[(1R)-1-[4-(methanesulfonamido)phenyl]ethyl]carbamoylamino]propyl] 2,2-dimethylpropanoate?
[2-[(3,4-dimethylphenyl)methyl]-3-[[(1R)-1-[4-(methanesulfonamido)phenyl]ethyl]carbamoylamino]propyl] 2,2-dimethylpropanoate has a molecular weight of 517.69 g/mol, XLogP of 4.48, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3,4-dimethylphenyl)methyl]-3-[[(1R)-1-[4-(methanesulfonamido)phenyl]ethyl]carbamoylamino]propyl] 2,2-dimethylpropanoate is sourced from PubChem (CID 139248253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).