tert-butyl N-[4-[2-[4-[3-[[4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-chloro-5-methoxyphenyl]carbamoylamino]propyl]-2-carbamoyloxyphenyl]phenyl]cyclohexyl]carbamate

C42H59ClN4O7Si — CID 90239711

IUPACtert-butyl N-[4-[2-[4-[3-[[4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-chloro-5-methoxyphenyl]carbamoylamino]propyl]-2-carbamoyloxyphenyl]phenyl]cyclohexyl]carbamate
SMILESCOc1cc(NC(=O)NCCCc2ccc(-c3ccccc3C3CCC(NC(=O)OC(C)(C)C)CC3)c(OC(N)=O)c2)c(Cl)cc1CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C42H59ClN4O7Si/c1-41(2,3)54-40(50)46-30-19-17-28(18-20-30)31-14-10-11-15-32(31)33-21-16-27(23-37(33)53-38(44)48)13-12-22-45-39(49)47-35-25-36(51-7)29(24-34(35)43)26-52-55(8,9)42(4,5)6/h10-11,14-16,21,23-25,28,30H,12-13,17-20,22,26H2,1-9H3,(H2,44,48)(H,46,50)(H2,45,47,49)
InChIKeyRIHWLKAXWYTWMI-UHFFFAOYSA-N
MW795.49 g/mol
LogP10.30
Rot. Bonds13

About tert-butyl N-[4-[2-[4-[3-[[4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-chloro-5-methoxyphenyl]carbamoylamino]propyl]-2-carbamoyloxyphenyl]phenyl]cyclohexyl]carbamate

tert-butyl N-[4-[2-[4-[3-[[4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-chloro-5-methoxyphenyl]carbamoylamino]propyl]-2-carbamoyloxyphenyl]phenyl]cyclohexyl]carbamate (PubChem CID 90239711) has the molecular formula C42H59ClN4O7Si and a molecular weight of 795.49 g/mol. Its IUPAC name is tert-butyl N-[4-[2-[4-[3-[[4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-chloro-5-methoxyphenyl]carbamoylamino]propyl]-2-carbamoyloxyphenyl]phenyl]cyclohexyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[2-[4-[3-[[4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-chloro-5-methoxyphenyl]carbamoylamino]propyl]-2-carbamoyloxyphenyl]phenyl]cyclohexyl]carbamate
PubChem CID90239711
Molecular FormulaC42H59ClN4O7Si
Molecular Weight795.49 g/mol
Exact Mass794.38
IUPAC Nametert-butyl N-[4-[2-[4-[3-[[4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-chloro-5-methoxyphenyl]carbamoylamino]propyl]-2-carbamoyloxyphenyl]phenyl]cyclohexyl]carbamate
SMILESCOc1cc(NC(=O)NCCCc2ccc(-c3ccccc3C3CCC(NC(=O)OC(C)(C)C)CC3)c(OC(N)=O)c2)c(Cl)cc1CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C42H59ClN4O7Si/c1-41(2,3)54-40(50)46-30-19-17-28(18-20-30)31-14-10-11-15-32(31)33-21-16-27(23-37(33)53-38(44)48)13-12-22-45-39(49)47-35-25-36(51-7)29(24-34(35)43)26-52-55(8,9)42(4,5)6/h10-11,14-16,21,23-25,28,30H,12-13,17-20,22,26H2,1-9H3,(H2,44,48)(H,46,50)(H2,45,47,49)
InChIKeyRIHWLKAXWYTWMI-UHFFFAOYSA-N
XLogP10.30
TPSA150.24 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500795.49
LogP ≤ 510.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze tert-butyl N-[4-[2-[4-[3-[[4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-chloro-5-methoxyphenyl]carbamoylamino]propyl]-2-carbamoyloxyphenyl]phenyl]cyclohexyl]carbamate with MolForge

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Related Compounds

tert-butyl N-[4-[2-[2-carbamoyloxy-4-(2-hydroxyethyl)phenyl]phenyl]cyclohexyl]carbamate
CID 90240197
[5-[4-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-chloro-5-methoxyanilino]-4-oxobutyl]-2-phenylphenyl]carbamic acid
CID 66596925
(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) N-[5-[4-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-chloro-5-methoxyanilino]-4-oxobutyl]-2-phenylphenyl]carbamate
CID 66597156
[(1R,2R,4S,5S)-9-methyl-3-oxa-9-azatricyclo[3.3.1.02,4]nonan-7-yl] N-[5-[4-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-chloro-5-methoxyanilino]-4-oxobutyl]-2-phenylphenyl]carbamate
CID 87066277
tert-butyl N,N-bis[3-[3-(3,4-dimethoxyphenyl)propanoyl-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propyl]amino]propyl]carbamate
CID 176842505
N-[5-[2-[[4-[[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-2-chloro-5-methoxyphenyl]carbamoyloxy]ethyl]-2-phenylphenyl]-N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamate
CID 131744526
tert-butyl N-[3-[(2-methoxyphenyl)methylamino]cyclopentyl]carbamate
CID 103719601
[5-[5-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methoxyanilino]-5-oxopentyl]-2-phenylphenyl]carbamic acid
CID 66597218
1-[3-(3,4-dimethoxyphenyl)propyl]-3-phenylurea
CID 48559749
9H-fluoren-9-ylmethyl 2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]acetate
CID 157383915
benzyl N-[4-[2-[tert-butyl(dimethyl)silyl]oxyethoxycarbonylamino]cyclohexyl]carbamate
CID 142754448
tert-butyl N-[3-[2-[3-(3,4-dimethoxyphenyl)propanoylamino]anilino]-3-oxopropyl]carbamate
CID 108920282

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[2-[4-[3-[[4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-chloro-5-methoxyphenyl]carbamoylamino]propyl]-2-carbamoyloxyphenyl]phenyl]cyclohexyl]carbamate?
The IUPAC name of tert-butyl N-[4-[2-[4-[3-[[4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-chloro-5-methoxyphenyl]carbamoylamino]propyl]-2-carbamoyloxyphenyl]phenyl]cyclohexyl]carbamate (CID 90239711) is tert-butyl N-[4-[2-[4-[3-[[4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-chloro-5-methoxyphenyl]carbamoylamino]propyl]-2-carbamoyloxyphenyl]phenyl]cyclohexyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[2-[4-[3-[[4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-chloro-5-methoxyphenyl]carbamoylamino]propyl]-2-carbamoyloxyphenyl]phenyl]cyclohexyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[2-[4-[3-[[4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-chloro-5-methoxyphenyl]carbamoylamino]propyl]-2-carbamoyloxyphenyl]phenyl]cyclohexyl]carbamate is COc1cc(NC(=O)NCCCc2ccc(-c3ccccc3C3CCC(NC(=O)OC(C)(C)C)CC3)c(OC(N)=O)c2)c(Cl)cc1CO[Si](C)(C)C(C)(C)C.
What is the InChIKey of tert-butyl N-[4-[2-[4-[3-[[4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-chloro-5-methoxyphenyl]carbamoylamino]propyl]-2-carbamoyloxyphenyl]phenyl]cyclohexyl]carbamate?
The InChIKey is RIHWLKAXWYTWMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H59ClN4O7Si/c1-41(2,3)54-40(50)46-30-19-17-28(18-20-30)31-14-10-11-15-32(31)33-21-16-27(23-37(33)53-38(44)48)13-12-22-45-39(49)47-35-25-36(51-7)29(24-34(35)43)26-52-55(8,9)42(4,5)6/h10-11,14-16,21,23-25,28,30H,12-13,17-20,22,26H2,1-9H3,(H2,44,48)(H,46,50)(H2,45,47,49).
What are the key properties of tert-butyl N-[4-[2-[4-[3-[[4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-chloro-5-methoxyphenyl]carbamoylamino]propyl]-2-carbamoyloxyphenyl]phenyl]cyclohexyl]carbamate?
tert-butyl N-[4-[2-[4-[3-[[4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-chloro-5-methoxyphenyl]carbamoylamino]propyl]-2-carbamoyloxyphenyl]phenyl]cyclohexyl]carbamate has a molecular weight of 795.49 g/mol, XLogP of 10.30, 13 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[2-[4-[3-[[4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-chloro-5-methoxyphenyl]carbamoylamino]propyl]-2-carbamoyloxyphenyl]phenyl]cyclohexyl]carbamate is sourced from PubChem (CID 90239711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).