tert-butyl N-[4-[4-[[4-[(4-bromophenyl)carbamoyl]benzoyl]amino]-2-methylphenyl]-2-methylbutan-2-yl]oxycarbonylcarbamate

C32H36BrN3O6 — CID 166477255

IUPACtert-butyl N-[4-[4-[[4-[(4-bromophenyl)carbamoyl]benzoyl]amino]-2-methylphenyl]-2-methylbutan-2-yl]oxycarbonylcarbamate
SMILESCc1cc(NC(=O)c2ccc(C(=O)Nc3ccc(Br)cc3)cc2)ccc1CCC(C)(C)OC(=O)NC(=O)OC(C)(C)C
InChIInChI=1S/C32H36BrN3O6/c1-20-19-26(14-11-21(20)17-18-32(5,6)42-30(40)36-29(39)41-31(2,3)4)35-28(38)23-9-7-22(8-10-23)27(37)34-25-15-12-24(33)13-16-25/h7-16,19H,17-18H2,1-6H3,(H,34,37)(H,35,38)(H,36,39,40)
InChIKeyXCCQWXYXRJJTGF-UHFFFAOYSA-N
MW638.56 g/mol
LogP7.63
Rot. Bonds8

About tert-butyl N-[4-[4-[[4-[(4-bromophenyl)carbamoyl]benzoyl]amino]-2-methylphenyl]-2-methylbutan-2-yl]oxycarbonylcarbamate

tert-butyl N-[4-[4-[[4-[(4-bromophenyl)carbamoyl]benzoyl]amino]-2-methylphenyl]-2-methylbutan-2-yl]oxycarbonylcarbamate (PubChem CID 166477255) has the molecular formula C32H36BrN3O6 and a molecular weight of 638.56 g/mol. Its IUPAC name is tert-butyl N-[4-[4-[[4-[(4-bromophenyl)carbamoyl]benzoyl]amino]-2-methylphenyl]-2-methylbutan-2-yl]oxycarbonylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[4-[[4-[(4-bromophenyl)carbamoyl]benzoyl]amino]-2-methylphenyl]-2-methylbutan-2-yl]oxycarbonylcarbamate
PubChem CID166477255
Molecular FormulaC32H36BrN3O6
Molecular Weight638.56 g/mol
Exact Mass637.18
IUPAC Nametert-butyl N-[4-[4-[[4-[(4-bromophenyl)carbamoyl]benzoyl]amino]-2-methylphenyl]-2-methylbutan-2-yl]oxycarbonylcarbamate
SMILESCc1cc(NC(=O)c2ccc(C(=O)Nc3ccc(Br)cc3)cc2)ccc1CCC(C)(C)OC(=O)NC(=O)OC(C)(C)C
InChIInChI=1S/C32H36BrN3O6/c1-20-19-26(14-11-21(20)17-18-32(5,6)42-30(40)36-29(39)41-31(2,3)4)35-28(38)23-9-7-22(8-10-23)27(37)34-25-15-12-24(33)13-16-25/h7-16,19H,17-18H2,1-6H3,(H,34,37)(H,35,38)(H,36,39,40)
InChIKeyXCCQWXYXRJJTGF-UHFFFAOYSA-N
XLogP7.63
TPSA122.83 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.56
LogP ≤ 57.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze tert-butyl N-[4-[4-[[4-[(4-bromophenyl)carbamoyl]benzoyl]amino]-2-methylphenyl]-2-methylbutan-2-yl]oxycarbonylcarbamate with MolForge

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Related Compounds

tert-butyl N-[2-[3-[(4-bromobenzoyl)amino]anilino]-2-oxoethyl]carbamate
CID 108917109
tert-butyl N-[[4-[[4-[[4-[[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]phenyl]carbamoyl]benzoyl]amino]anilino]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate
CID 175843333
tert-butyl N-[4-[[4-[4-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]benzoyl]phenyl]carbamoyl]phenyl]carbamate
CID 67687065
tert-butyl N-[2-[(4-acetamidobenzoyl)amino]-4-bromophenyl]carbamate
CID 67291019
4-bromo-N-(4-hydroxy-3,5-dimethylphenyl)benzamide
CID 5241422
tert-butyl N-[3-[[3-[(4-bromobenzoyl)amino]phenyl]methylamino]-3-oxopropyl]carbamate
CID 108921201
tert-butyl N-[4-[2-amino-4-[(4-bromophenyl)carbamoyl]phenoxy]phenyl]carbamate
CID 67040083
tert-butyl N-[4-[(3-iodophenyl)carbamoyl]phenyl]carbamate
CID 26245474
tert-butyl N-[2-[4-[(2,3-dimethylquinoxaline-6-carbonyl)amino]anilino]-2-oxoethyl]carbamate
CID 108916963
4-bromo-N-[4-(2-methoxyethylamino)phenyl]benzamide
CID 112980909
tert-butyl N-[2-[4-[(4-fluorobenzoyl)amino]anilino]-2-oxoethyl]carbamate
CID 108916896
[2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methyl methanesulfonate
CID 87119211

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[4-[[4-[(4-bromophenyl)carbamoyl]benzoyl]amino]-2-methylphenyl]-2-methylbutan-2-yl]oxycarbonylcarbamate?
The IUPAC name of tert-butyl N-[4-[4-[[4-[(4-bromophenyl)carbamoyl]benzoyl]amino]-2-methylphenyl]-2-methylbutan-2-yl]oxycarbonylcarbamate (CID 166477255) is tert-butyl N-[4-[4-[[4-[(4-bromophenyl)carbamoyl]benzoyl]amino]-2-methylphenyl]-2-methylbutan-2-yl]oxycarbonylcarbamate.
What is the SMILES notation for tert-butyl N-[4-[4-[[4-[(4-bromophenyl)carbamoyl]benzoyl]amino]-2-methylphenyl]-2-methylbutan-2-yl]oxycarbonylcarbamate?
The canonical SMILES for tert-butyl N-[4-[4-[[4-[(4-bromophenyl)carbamoyl]benzoyl]amino]-2-methylphenyl]-2-methylbutan-2-yl]oxycarbonylcarbamate is Cc1cc(NC(=O)c2ccc(C(=O)Nc3ccc(Br)cc3)cc2)ccc1CCC(C)(C)OC(=O)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[4-[4-[[4-[(4-bromophenyl)carbamoyl]benzoyl]amino]-2-methylphenyl]-2-methylbutan-2-yl]oxycarbonylcarbamate?
The InChIKey is XCCQWXYXRJJTGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36BrN3O6/c1-20-19-26(14-11-21(20)17-18-32(5,6)42-30(40)36-29(39)41-31(2,3)4)35-28(38)23-9-7-22(8-10-23)27(37)34-25-15-12-24(33)13-16-25/h7-16,19H,17-18H2,1-6H3,(H,34,37)(H,35,38)(H,36,39,40).
What are the key properties of tert-butyl N-[4-[4-[[4-[(4-bromophenyl)carbamoyl]benzoyl]amino]-2-methylphenyl]-2-methylbutan-2-yl]oxycarbonylcarbamate?
tert-butyl N-[4-[4-[[4-[(4-bromophenyl)carbamoyl]benzoyl]amino]-2-methylphenyl]-2-methylbutan-2-yl]oxycarbonylcarbamate has a molecular weight of 638.56 g/mol, XLogP of 7.63, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[4-[[4-[(4-bromophenyl)carbamoyl]benzoyl]amino]-2-methylphenyl]-2-methylbutan-2-yl]oxycarbonylcarbamate is sourced from PubChem (CID 166477255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).