tert-butyl 2-[(3,5-dichlorophenyl)sulfanyl-[5-[[4-(dimethylcarbamoyl)phenyl]methylcarbamoyl]naphthalen-1-yl]amino]acetate

C33H33Cl2N3O4S — CID 143878847

IUPACtert-butyl 2-[(3,5-dichlorophenyl)sulfanyl-[5-[[4-(dimethylcarbamoyl)phenyl]methylcarbamoyl]naphthalen-1-yl]amino]acetate
SMILESCN(C)C(=O)c1ccc(CNC(=O)c2cccc3c(N(CC(=O)OC(C)(C)C)Sc4cc(Cl)cc(Cl)c4)cccc23)cc1
InChIInChI=1S/C33H33Cl2N3O4S/c1-33(2,3)42-30(39)20-38(43-25-17-23(34)16-24(35)18-25)29-11-7-8-26-27(29)9-6-10-28(26)31(40)36-19-21-12-14-22(15-13-21)32(41)37(4)5/h6-18H,19-20H2,1-5H3,(H,36,40)
InChIKeyHFUQGIQXYHTSGM-UHFFFAOYSA-N
MW638.62 g/mol
LogP7.63
Rot. Bonds9

About tert-butyl 2-[(3,5-dichlorophenyl)sulfanyl-[5-[[4-(dimethylcarbamoyl)phenyl]methylcarbamoyl]naphthalen-1-yl]amino]acetate

tert-butyl 2-[(3,5-dichlorophenyl)sulfanyl-[5-[[4-(dimethylcarbamoyl)phenyl]methylcarbamoyl]naphthalen-1-yl]amino]acetate (PubChem CID 143878847) has the molecular formula C33H33Cl2N3O4S and a molecular weight of 638.62 g/mol. Its IUPAC name is tert-butyl 2-[(3,5-dichlorophenyl)sulfanyl-[5-[[4-(dimethylcarbamoyl)phenyl]methylcarbamoyl]naphthalen-1-yl]amino]acetate.

Molecular Properties

Compound Nametert-butyl 2-[(3,5-dichlorophenyl)sulfanyl-[5-[[4-(dimethylcarbamoyl)phenyl]methylcarbamoyl]naphthalen-1-yl]amino]acetate
PubChem CID143878847
Molecular FormulaC33H33Cl2N3O4S
Molecular Weight638.62 g/mol
Exact Mass637.16
IUPAC Nametert-butyl 2-[(3,5-dichlorophenyl)sulfanyl-[5-[[4-(dimethylcarbamoyl)phenyl]methylcarbamoyl]naphthalen-1-yl]amino]acetate
SMILESCN(C)C(=O)c1ccc(CNC(=O)c2cccc3c(N(CC(=O)OC(C)(C)C)Sc4cc(Cl)cc(Cl)c4)cccc23)cc1
InChIInChI=1S/C33H33Cl2N3O4S/c1-33(2,3)42-30(39)20-38(43-25-17-23(34)16-24(35)18-25)29-11-7-8-26-27(29)9-6-10-28(26)31(40)36-19-21-12-14-22(15-13-21)32(41)37(4)5/h6-18H,19-20H2,1-5H3,(H,36,40)
InChIKeyHFUQGIQXYHTSGM-UHFFFAOYSA-N
XLogP7.63
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.62
LogP ≤ 57.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 2-[(3,5-dichlorophenyl)sulfanyl-[5-(phenylcarbamoyl)naphthalen-1-yl]amino]acetate
CID 143878808
tert-butyl 2-[(3,5-dichlorophenyl)sulfanyl-[5-[[2-(morpholine-4-carbonyl)phenyl]methylcarbamoyl]naphthalen-1-yl]amino]acetate
CID 143878814
2-[[5-(benzylcarbamoyl)naphthalen-1-yl]-(3,5-dichlorophenyl)sulfanylamino]acetic acid
CID 143878796
tert-butyl 2-[[5-[(3-carbamoylphenyl)methylcarbamoyl]naphthalen-1-yl]-(3,5-dichlorophenyl)sulfonylamino]acetate
CID 70668263
2-[[5-[(2-cyanophenyl)methylcarbamoyl]naphthalen-1-yl]-(3,5-dichlorophenyl)sulfanylamino]acetic acid
CID 143878805
2-[(3,5-dichlorophenyl)sulfonyl-[5-[[4-(dimethylcarbamoyl)phenyl]methylcarbamoyl]naphthalen-1-yl]amino]hexanoic acid
CID 66908953
2-bromo-N-[[4-(dimethylcarbamoyl)phenyl]methyl]benzamide
CID 134039227
2-(difluoromethoxy)-N-[[4-(dimethylcarbamoyl)phenyl]methyl]benzamide
CID 46422070
tert-butyl 2-[(3,5-dichlorophenyl)sulfonyl-[5-[3-(4-methoxyphenyl)propanoyl]naphthalen-1-yl]amino]acetate
CID 58496834
tert-butyl 2-[[6-(benzylcarbamoyl)naphthalen-2-yl]-(3,5-dichlorophenyl)sulfonylamino]acetate
CID 58497002
N-[[4-(dimethylcarbamoyl)phenyl]methyl]-3-fluorobenzamide
CID 134039269
butyl 2-[[5-[(3-carbamoylphenyl)methylcarbamoyl]naphthalen-1-yl]-(3,5-dichlorophenyl)sulfonylamino]acetate
CID 91287521

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(3,5-dichlorophenyl)sulfanyl-[5-[[4-(dimethylcarbamoyl)phenyl]methylcarbamoyl]naphthalen-1-yl]amino]acetate?
The IUPAC name of tert-butyl 2-[(3,5-dichlorophenyl)sulfanyl-[5-[[4-(dimethylcarbamoyl)phenyl]methylcarbamoyl]naphthalen-1-yl]amino]acetate (CID 143878847) is tert-butyl 2-[(3,5-dichlorophenyl)sulfanyl-[5-[[4-(dimethylcarbamoyl)phenyl]methylcarbamoyl]naphthalen-1-yl]amino]acetate.
What is the SMILES notation for tert-butyl 2-[(3,5-dichlorophenyl)sulfanyl-[5-[[4-(dimethylcarbamoyl)phenyl]methylcarbamoyl]naphthalen-1-yl]amino]acetate?
The canonical SMILES for tert-butyl 2-[(3,5-dichlorophenyl)sulfanyl-[5-[[4-(dimethylcarbamoyl)phenyl]methylcarbamoyl]naphthalen-1-yl]amino]acetate is CN(C)C(=O)c1ccc(CNC(=O)c2cccc3c(N(CC(=O)OC(C)(C)C)Sc4cc(Cl)cc(Cl)c4)cccc23)cc1.
What is the InChIKey of tert-butyl 2-[(3,5-dichlorophenyl)sulfanyl-[5-[[4-(dimethylcarbamoyl)phenyl]methylcarbamoyl]naphthalen-1-yl]amino]acetate?
The InChIKey is HFUQGIQXYHTSGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33Cl2N3O4S/c1-33(2,3)42-30(39)20-38(43-25-17-23(34)16-24(35)18-25)29-11-7-8-26-27(29)9-6-10-28(26)31(40)36-19-21-12-14-22(15-13-21)32(41)37(4)5/h6-18H,19-20H2,1-5H3,(H,36,40).
What are the key properties of tert-butyl 2-[(3,5-dichlorophenyl)sulfanyl-[5-[[4-(dimethylcarbamoyl)phenyl]methylcarbamoyl]naphthalen-1-yl]amino]acetate?
tert-butyl 2-[(3,5-dichlorophenyl)sulfanyl-[5-[[4-(dimethylcarbamoyl)phenyl]methylcarbamoyl]naphthalen-1-yl]amino]acetate has a molecular weight of 638.62 g/mol, XLogP of 7.63, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(3,5-dichlorophenyl)sulfanyl-[5-[[4-(dimethylcarbamoyl)phenyl]methylcarbamoyl]naphthalen-1-yl]amino]acetate is sourced from PubChem (CID 143878847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).