tert-butyl N-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]carbamoyl]-2,3-dichlorobenzoyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

C28H38Cl2N2O10 — CID 66808714

IUPACtert-butyl N-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]carbamoyl]-2,3-dichlorobenzoyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILESCC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)C(=O)c1ccc(C(=O)N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)c(Cl)c1Cl
InChIInChI=1S/C28H38Cl2N2O10/c1-25(2,3)39-21(35)31(22(36)40-26(4,5)6)19(33)15-13-14-16(18(30)17(15)29)20(34)32(23(37)41-27(7,8)9)24(38)42-28(10,11)12/h13-14H,1-12H3
InChIKeyUOLNDUHEMIQOJV-UHFFFAOYSA-N
MW633.52 g/mol
LogP7.62
Rot. Bonds2

About tert-butyl N-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]carbamoyl]-2,3-dichlorobenzoyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

tert-butyl N-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]carbamoyl]-2,3-dichlorobenzoyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (PubChem CID 66808714) has the molecular formula C28H38Cl2N2O10 and a molecular weight of 633.52 g/mol. Its IUPAC name is tert-butyl N-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]carbamoyl]-2,3-dichlorobenzoyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]carbamoyl]-2,3-dichlorobenzoyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
PubChem CID66808714
Molecular FormulaC28H38Cl2N2O10
Molecular Weight633.52 g/mol
Exact Mass632.19
IUPAC Nametert-butyl N-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]carbamoyl]-2,3-dichlorobenzoyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILESCC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)C(=O)c1ccc(C(=O)N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)c(Cl)c1Cl
InChIInChI=1S/C28H38Cl2N2O10/c1-25(2,3)39-21(35)31(22(36)40-26(4,5)6)19(33)15-13-14-16(18(30)17(15)29)20(34)32(23(37)41-27(7,8)9)24(38)42-28(10,11)12/h13-14H,1-12H3
InChIKeyUOLNDUHEMIQOJV-UHFFFAOYSA-N
XLogP7.62
TPSA145.82 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds2
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.52
LogP ≤ 57.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 2,3-dichloro-4-hydroxybenzoate
CID 69417819
tert-butyl N-bromo-N-(4-chlorophenyl)carbamate
CID 87186979
tert-butyl N-(3,6-dichloro-2-pyridinyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 146285398
tert-butyl N-(4-chloropyrimidin-2-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 75529918
tert-butyl N,N-bis(3-chlorophenyl)carbamate
CID 139244881
tert-butyl N-carbamoyl-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 135140582
tert-butyl N-[4-(dimethylamino)phenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 134129739
tert-butyl N-benzoyl-N-(chloroamino)carbamate
CID 86607133
tert-butyl N,N-bis(2-bromophenyl)carbamate
CID 101464564
tert-butyl N,N-bis(4-methylphenyl)carbamate
CID 139528055
tert-butyl 4-(dimethylcarbamoyl)benzoate
CID 138647687
tert-butyl 3-[bis[(2-methylpropan-2-yl)oxycarbonyl]carbamoyl]-6-[(3,5-dichlorophenyl)sulfonylamino]indole-1-carboxylate
CID 59335054

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]carbamoyl]-2,3-dichlorobenzoyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The IUPAC name of tert-butyl N-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]carbamoyl]-2,3-dichlorobenzoyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (CID 66808714) is tert-butyl N-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]carbamoyl]-2,3-dichlorobenzoyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]carbamoyl]-2,3-dichlorobenzoyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]carbamoyl]-2,3-dichlorobenzoyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is CC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)C(=O)c1ccc(C(=O)N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)c(Cl)c1Cl.
What is the InChIKey of tert-butyl N-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]carbamoyl]-2,3-dichlorobenzoyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The InChIKey is UOLNDUHEMIQOJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38Cl2N2O10/c1-25(2,3)39-21(35)31(22(36)40-26(4,5)6)19(33)15-13-14-16(18(30)17(15)29)20(34)32(23(37)41-27(7,8)9)24(38)42-28(10,11)12/h13-14H,1-12H3.
What are the key properties of tert-butyl N-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]carbamoyl]-2,3-dichlorobenzoyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
tert-butyl N-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]carbamoyl]-2,3-dichlorobenzoyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate has a molecular weight of 633.52 g/mol, XLogP of 7.62, 2 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]carbamoyl]-2,3-dichlorobenzoyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is sourced from PubChem (CID 66808714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).