[(2R)-4-(3,4-dimethylphenyl)-2-[[4-(methanesulfonamido)phenyl]methylcarbamothioylamino]butyl] 2,2-dimethylpropanoate

C26H37N3O4S2 — CID 92756444

IUPAC[(2R)-4-(3,4-dimethylphenyl)-2-[[4-(methanesulfonamido)phenyl]methylcarbamothioylamino]butyl] 2,2-dimethylpropanoate
SMILESCc1ccc(CC[C@H](COC(=O)C(C)(C)C)NC(=S)NCc2ccc(NS(C)(=O)=O)cc2)cc1C
InChIInChI=1S/C26H37N3O4S2/c1-18-7-8-20(15-19(18)2)9-14-23(17-33-24(30)26(3,4)5)28-25(34)27-16-21-10-12-22(13-11-21)29-35(6,31)32/h7-8,10-13,15,23,29H,9,14,16-17H2,1-6H3,(H2,27,28,34)/t23-/m1/s1
InChIKeyDOXBZTLQXVYVLX-HSZRJFAPSA-N
MW519.73 g/mol
LogP4.23
Rot. Bonds10

About [(2R)-4-(3,4-dimethylphenyl)-2-[[4-(methanesulfonamido)phenyl]methylcarbamothioylamino]butyl] 2,2-dimethylpropanoate

[(2R)-4-(3,4-dimethylphenyl)-2-[[4-(methanesulfonamido)phenyl]methylcarbamothioylamino]butyl] 2,2-dimethylpropanoate (PubChem CID 92756444) has the molecular formula C26H37N3O4S2 and a molecular weight of 519.73 g/mol. Its IUPAC name is [(2R)-4-(3,4-dimethylphenyl)-2-[[4-(methanesulfonamido)phenyl]methylcarbamothioylamino]butyl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(2R)-4-(3,4-dimethylphenyl)-2-[[4-(methanesulfonamido)phenyl]methylcarbamothioylamino]butyl] 2,2-dimethylpropanoate
PubChem CID92756444
Molecular FormulaC26H37N3O4S2
Molecular Weight519.73 g/mol
Exact Mass519.22
IUPAC Name[(2R)-4-(3,4-dimethylphenyl)-2-[[4-(methanesulfonamido)phenyl]methylcarbamothioylamino]butyl] 2,2-dimethylpropanoate
SMILESCc1ccc(CC[C@H](COC(=O)C(C)(C)C)NC(=S)NCc2ccc(NS(C)(=O)=O)cc2)cc1C
InChIInChI=1S/C26H37N3O4S2/c1-18-7-8-20(15-19(18)2)9-14-23(17-33-24(30)26(3,4)5)28-25(34)27-16-21-10-12-22(13-11-21)29-35(6,31)32/h7-8,10-13,15,23,29H,9,14,16-17H2,1-6H3,(H2,27,28,34)/t23-/m1/s1
InChIKeyDOXBZTLQXVYVLX-HSZRJFAPSA-N
XLogP4.23
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.73
LogP ≤ 54.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-[[carbamothioyl-[[4-(methanesulfonamido)phenyl]methyl]amino]methyl]-4-(3,4-dimethylphenyl)butyl] 2,2-dimethylpropanoate
CID 87812976
[3-(3,4-dimethylphenyl)-2-[(4-hydroxy-3-methoxyphenyl)methylcarbamothioylamino]propyl] 2,2-dimethylpropanoate
CID 10115388
[2-[(3,4-dimethylphenyl)methyl]-3-[[(1R)-1-[4-(methanesulfonamido)phenyl]ethyl]carbamoylamino]propyl] 2,2-dimethylpropanoate
CID 139248253
[(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
[(2R)-2-[(4-tert-butylphenyl)methyl]-3-[[(1R)-1-[4-(methanesulfonamido)phenyl]ethyl]carbamothioylamino]propyl] 2,2-dimethylpropanoate
CID 87916668
[3-(3,4-dimethylphenyl)-1-[[3-methoxy-4-(methoxymethoxy)phenyl]methylcarbamothioylamino]propyl] 2,2-dimethylpropanoate
CID 22507392
[(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
1-[[4-(methanesulfonamido)phenyl]methyl]-3-[[4-(2-methoxy-3,3-dimethylbutoxy)phenyl]methyl]thiourea
CID 87702113
[2-[(3,4-dimethylphenyl)methyl]-3-[2-[3-fluoro-4-(methanesulfonamido)phenyl]propanoylamino]propyl] 2,2-dimethylpropanoate
CID 11443800
4-(3,4-dimethylphenyl)butyl 2,2-dimethylpropanoate
CID 142678963

Frequently Asked Questions

What is the IUPAC name of [(2R)-4-(3,4-dimethylphenyl)-2-[[4-(methanesulfonamido)phenyl]methylcarbamothioylamino]butyl] 2,2-dimethylpropanoate?
The IUPAC name of [(2R)-4-(3,4-dimethylphenyl)-2-[[4-(methanesulfonamido)phenyl]methylcarbamothioylamino]butyl] 2,2-dimethylpropanoate (CID 92756444) is [(2R)-4-(3,4-dimethylphenyl)-2-[[4-(methanesulfonamido)phenyl]methylcarbamothioylamino]butyl] 2,2-dimethylpropanoate.
What is the SMILES notation for [(2R)-4-(3,4-dimethylphenyl)-2-[[4-(methanesulfonamido)phenyl]methylcarbamothioylamino]butyl] 2,2-dimethylpropanoate?
The canonical SMILES for [(2R)-4-(3,4-dimethylphenyl)-2-[[4-(methanesulfonamido)phenyl]methylcarbamothioylamino]butyl] 2,2-dimethylpropanoate is Cc1ccc(CC[C@H](COC(=O)C(C)(C)C)NC(=S)NCc2ccc(NS(C)(=O)=O)cc2)cc1C.
What is the InChIKey of [(2R)-4-(3,4-dimethylphenyl)-2-[[4-(methanesulfonamido)phenyl]methylcarbamothioylamino]butyl] 2,2-dimethylpropanoate?
The InChIKey is DOXBZTLQXVYVLX-HSZRJFAPSA-N. The full InChI is InChI=1S/C26H37N3O4S2/c1-18-7-8-20(15-19(18)2)9-14-23(17-33-24(30)26(3,4)5)28-25(34)27-16-21-10-12-22(13-11-21)29-35(6,31)32/h7-8,10-13,15,23,29H,9,14,16-17H2,1-6H3,(H2,27,28,34)/t23-/m1/s1.
What are the key properties of [(2R)-4-(3,4-dimethylphenyl)-2-[[4-(methanesulfonamido)phenyl]methylcarbamothioylamino]butyl] 2,2-dimethylpropanoate?
[(2R)-4-(3,4-dimethylphenyl)-2-[[4-(methanesulfonamido)phenyl]methylcarbamothioylamino]butyl] 2,2-dimethylpropanoate has a molecular weight of 519.73 g/mol, XLogP of 4.23, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-4-(3,4-dimethylphenyl)-2-[[4-(methanesulfonamido)phenyl]methylcarbamothioylamino]butyl] 2,2-dimethylpropanoate is sourced from PubChem (CID 92756444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).