tert-butyl N-[2-[[4-[[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropanecarbonyl]amino]benzoyl]amino]-4-thiophen-3-ylphenyl]carbamate

C31H36N4O6S — CID 68779096

IUPACtert-butyl N-[2-[[4-[[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropanecarbonyl]amino]benzoyl]amino]-4-thiophen-3-ylphenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(-c2ccsc2)cc1NC(=O)c1ccc(NC(=O)C2(NC(=O)OC(C)(C)C)CC2)cc1
InChIInChI=1S/C31H36N4O6S/c1-29(2,3)40-27(38)34-23-12-9-20(21-13-16-42-18-21)17-24(23)33-25(36)19-7-10-22(11-8-19)32-26(37)31(14-15-31)35-28(39)41-30(4,5)6/h7-13,16-18H,14-15H2,1-6H3,(H,32,37)(H,33,36)(H,34,38)(H,35,39)
InChIKeyOTUDFTPIZSTUNL-UHFFFAOYSA-N
MW592.72 g/mol
LogP7.01
Rot. Bonds7

About tert-butyl N-[2-[[4-[[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropanecarbonyl]amino]benzoyl]amino]-4-thiophen-3-ylphenyl]carbamate

tert-butyl N-[2-[[4-[[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropanecarbonyl]amino]benzoyl]amino]-4-thiophen-3-ylphenyl]carbamate (PubChem CID 68779096) has the molecular formula C31H36N4O6S and a molecular weight of 592.72 g/mol. Its IUPAC name is tert-butyl N-[2-[[4-[[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropanecarbonyl]amino]benzoyl]amino]-4-thiophen-3-ylphenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[4-[[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropanecarbonyl]amino]benzoyl]amino]-4-thiophen-3-ylphenyl]carbamate
PubChem CID68779096
Molecular FormulaC31H36N4O6S
Molecular Weight592.72 g/mol
Exact Mass592.24
IUPAC Nametert-butyl N-[2-[[4-[[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropanecarbonyl]amino]benzoyl]amino]-4-thiophen-3-ylphenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(-c2ccsc2)cc1NC(=O)c1ccc(NC(=O)C2(NC(=O)OC(C)(C)C)CC2)cc1
InChIInChI=1S/C31H36N4O6S/c1-29(2,3)40-27(38)34-23-12-9-20(21-13-16-42-18-21)17-24(23)33-25(36)19-7-10-22(11-8-19)32-26(37)31(14-15-31)35-28(39)41-30(4,5)6/h7-13,16-18H,14-15H2,1-6H3,(H,32,37)(H,33,36)(H,34,38)(H,35,39)
InChIKeyOTUDFTPIZSTUNL-UHFFFAOYSA-N
XLogP7.01
TPSA134.86 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.72
LogP ≤ 57.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

tert-butyl N-[2-[(4-acetamidobenzoyl)amino]-5-methylphenyl]carbamate
CID 170985606
tert-butyl 4-methyl-4-[4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-pyridin-4-ylphenyl]carbamoyl]anilino]piperidine-1-carboxylate
CID 121346319
tert-butyl N-[2-[(4-acetamidobenzoyl)amino]-4-bromophenyl]carbamate
CID 67291019
tert-butyl N-[2-[(4-acetamidobenzoyl)amino]-5-chlorophenyl]carbamate
CID 170985605
N-(4-tert-butylphenyl)-4-thiophen-3-ylbenzamide
CID 142682988
tert-butyl N-(3-thiophen-3-ylphenyl)carbamate
CID 7176355
tert-butyl N-[2-[(4-methylsulfanylbenzoyl)amino]-4-[4-(trifluoromethyl)phenyl]phenyl]carbamate
CID 170184561
tert-butyl N-[2-[[4-(2-bromoethyl)benzoyl]amino]-4-thiophen-2-ylphenyl]carbamate
CID 154433126
tert-butyl N-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridin-4-ylphenyl]carbamate
CID 58164084
tert-butyl N-[2-[[4-(methylsulfonimidoyl)benzoyl]amino]-4-[4-(trifluoromethyl)phenyl]phenyl]carbamate
CID 170184562
tert-butyl N-[methyl-[[4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-thiophen-2-ylphenyl]carbamoyl]phenyl]methyl]-oxo-λ6-sulfanylidene]carbamate
CID 168792123
tert-butyl N-[2-[[4-[[4-(dimethylamino)phenyl]diazenyl]benzoyl]amino]-4-thiophen-2-ylphenyl]carbamate
CID 118701005

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[4-[[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropanecarbonyl]amino]benzoyl]amino]-4-thiophen-3-ylphenyl]carbamate?
The IUPAC name of tert-butyl N-[2-[[4-[[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropanecarbonyl]amino]benzoyl]amino]-4-thiophen-3-ylphenyl]carbamate (CID 68779096) is tert-butyl N-[2-[[4-[[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropanecarbonyl]amino]benzoyl]amino]-4-thiophen-3-ylphenyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[[4-[[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropanecarbonyl]amino]benzoyl]amino]-4-thiophen-3-ylphenyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[[4-[[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropanecarbonyl]amino]benzoyl]amino]-4-thiophen-3-ylphenyl]carbamate is CC(C)(C)OC(=O)Nc1ccc(-c2ccsc2)cc1NC(=O)c1ccc(NC(=O)C2(NC(=O)OC(C)(C)C)CC2)cc1.
What is the InChIKey of tert-butyl N-[2-[[4-[[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropanecarbonyl]amino]benzoyl]amino]-4-thiophen-3-ylphenyl]carbamate?
The InChIKey is OTUDFTPIZSTUNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N4O6S/c1-29(2,3)40-27(38)34-23-12-9-20(21-13-16-42-18-21)17-24(23)33-25(36)19-7-10-22(11-8-19)32-26(37)31(14-15-31)35-28(39)41-30(4,5)6/h7-13,16-18H,14-15H2,1-6H3,(H,32,37)(H,33,36)(H,34,38)(H,35,39).
What are the key properties of tert-butyl N-[2-[[4-[[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropanecarbonyl]amino]benzoyl]amino]-4-thiophen-3-ylphenyl]carbamate?
tert-butyl N-[2-[[4-[[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropanecarbonyl]amino]benzoyl]amino]-4-thiophen-3-ylphenyl]carbamate has a molecular weight of 592.72 g/mol, XLogP of 7.01, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[4-[[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropanecarbonyl]amino]benzoyl]amino]-4-thiophen-3-ylphenyl]carbamate is sourced from PubChem (CID 68779096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).