tert-butyl N-[3-[[5-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamoyl]thiophene-2-carbonyl]amino]phenyl]carbamate

C28H32N4O6S — CID 166780032

IUPACtert-butyl N-[3-[[5-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamoyl]thiophene-2-carbonyl]amino]phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cccc(NC(=O)c2ccc(C(=O)Nc3cccc(NC(=O)OC(C)(C)C)c3)s2)c1
InChIInChI=1S/C28H32N4O6S/c1-27(2,3)37-25(35)31-19-11-7-9-17(15-19)29-23(33)21-13-14-22(39-21)24(34)30-18-10-8-12-20(16-18)32-26(36)38-28(4,5)6/h7-16H,1-6H3,(H,29,33)(H,30,34)(H,31,35)(H,32,36)
InChIKeyCNQPXBMVDVKYRT-UHFFFAOYSA-N
MW552.65 g/mol
LogP6.95
Rot. Bonds6

About tert-butyl N-[3-[[5-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamoyl]thiophene-2-carbonyl]amino]phenyl]carbamate

tert-butyl N-[3-[[5-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamoyl]thiophene-2-carbonyl]amino]phenyl]carbamate (PubChem CID 166780032) has the molecular formula C28H32N4O6S and a molecular weight of 552.65 g/mol. Its IUPAC name is tert-butyl N-[3-[[5-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamoyl]thiophene-2-carbonyl]amino]phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[[5-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamoyl]thiophene-2-carbonyl]amino]phenyl]carbamate
PubChem CID166780032
Molecular FormulaC28H32N4O6S
Molecular Weight552.65 g/mol
Exact Mass552.20
IUPAC Nametert-butyl N-[3-[[5-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamoyl]thiophene-2-carbonyl]amino]phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cccc(NC(=O)c2ccc(C(=O)Nc3cccc(NC(=O)OC(C)(C)C)c3)s2)c1
InChIInChI=1S/C28H32N4O6S/c1-27(2,3)37-25(35)31-19-11-7-9-17(15-19)29-23(33)21-13-14-22(39-21)24(34)30-18-10-8-12-20(16-18)32-26(36)38-28(4,5)6/h7-16H,1-6H3,(H,29,33)(H,30,34)(H,31,35)(H,32,36)
InChIKeyCNQPXBMVDVKYRT-UHFFFAOYSA-N
XLogP6.95
TPSA134.86 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.65
LogP ≤ 56.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze tert-butyl N-[3-[[5-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamoyl]thiophene-2-carbonyl]amino]phenyl]carbamate 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

tert-butyl N-[3-(2,2-dimethylpropylamino)phenyl]carbamate
CID 107239782
tert-butyl N-[3-[[4-(methoxycarbonylamino)phenyl]carbamoyl]phenyl]carbamate
CID 55804923
tert-butyl N-(3-sulfanylphenyl)carbamate
CID 11436060
tert-butyl N-[3-[(4-formylbenzoyl)amino]phenyl]carbamate
CID 134492042
tert-butyl N-[3-[(5-methylthiophen-2-yl)methylamino]phenyl]carbamate
CID 107240037
tert-butyl N-[3-(tert-butylcarbamoyl)phenyl]carbamate
CID 51204750
[3-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamoyl]phenyl]carbamic acid
CID 18416506
3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
CID 6951350
5-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]-1-benzothiophene-2-carboxylic acid
CID 142617172
methyl 5-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]-1-benzothiophene-2-carboxylate
CID 142617336
tert-butyl N-[3-[(2-aminophenyl)methylamino]phenyl]carbamate
CID 107239870
tert-butyl N-[4-[(3-iodophenyl)carbamoyl]phenyl]carbamate
CID 26245474

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[[5-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamoyl]thiophene-2-carbonyl]amino]phenyl]carbamate?
The IUPAC name of tert-butyl N-[3-[[5-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamoyl]thiophene-2-carbonyl]amino]phenyl]carbamate (CID 166780032) is tert-butyl N-[3-[[5-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamoyl]thiophene-2-carbonyl]amino]phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[[5-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamoyl]thiophene-2-carbonyl]amino]phenyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[[5-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamoyl]thiophene-2-carbonyl]amino]phenyl]carbamate is CC(C)(C)OC(=O)Nc1cccc(NC(=O)c2ccc(C(=O)Nc3cccc(NC(=O)OC(C)(C)C)c3)s2)c1.
What is the InChIKey of tert-butyl N-[3-[[5-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamoyl]thiophene-2-carbonyl]amino]phenyl]carbamate?
The InChIKey is CNQPXBMVDVKYRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N4O6S/c1-27(2,3)37-25(35)31-19-11-7-9-17(15-19)29-23(33)21-13-14-22(39-21)24(34)30-18-10-8-12-20(16-18)32-26(36)38-28(4,5)6/h7-16H,1-6H3,(H,29,33)(H,30,34)(H,31,35)(H,32,36).
What are the key properties of tert-butyl N-[3-[[5-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamoyl]thiophene-2-carbonyl]amino]phenyl]carbamate?
tert-butyl N-[3-[[5-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamoyl]thiophene-2-carbonyl]amino]phenyl]carbamate has a molecular weight of 552.65 g/mol, XLogP of 6.95, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[[5-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamoyl]thiophene-2-carbonyl]amino]phenyl]carbamate is sourced from PubChem (CID 166780032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).