tert-butyl N-[5-tert-butyl-3-[5-tert-butyl-2-methoxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]anilino]-2-methoxyphenyl]carbamate

C32H49N3O6 — CID 102391021

IUPACtert-butyl N-[5-tert-butyl-3-[5-tert-butyl-2-methoxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]anilino]-2-methoxyphenyl]carbamate
SMILESCOc1c(NC(=O)OC(C)(C)C)cc(C(C)(C)C)cc1Nc1cc(C(C)(C)C)cc(NC(=O)OC(C)(C)C)c1OC
InChIInChI=1S/C32H49N3O6/c1-29(2,3)19-15-21(25(38-13)23(17-19)34-27(36)40-31(7,8)9)33-22-16-20(30(4,5)6)18-24(26(22)39-14)35-28(37)41-32(10,11)12/h15-18,33H,1-14H3,(H,34,36)(H,35,37)
InChIKeyIJNYKEUWOOGMRX-UHFFFAOYSA-N
MW571.76 g/mol
LogP8.74
Rot. Bonds6

About tert-butyl N-[5-tert-butyl-3-[5-tert-butyl-2-methoxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]anilino]-2-methoxyphenyl]carbamate

tert-butyl N-[5-tert-butyl-3-[5-tert-butyl-2-methoxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]anilino]-2-methoxyphenyl]carbamate (PubChem CID 102391021) has the molecular formula C32H49N3O6 and a molecular weight of 571.76 g/mol. Its IUPAC name is tert-butyl N-[5-tert-butyl-3-[5-tert-butyl-2-methoxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]anilino]-2-methoxyphenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[5-tert-butyl-3-[5-tert-butyl-2-methoxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]anilino]-2-methoxyphenyl]carbamate
PubChem CID102391021
Molecular FormulaC32H49N3O6
Molecular Weight571.76 g/mol
Exact Mass571.36
IUPAC Nametert-butyl N-[5-tert-butyl-3-[5-tert-butyl-2-methoxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]anilino]-2-methoxyphenyl]carbamate
SMILESCOc1c(NC(=O)OC(C)(C)C)cc(C(C)(C)C)cc1Nc1cc(C(C)(C)C)cc(NC(=O)OC(C)(C)C)c1OC
InChIInChI=1S/C32H49N3O6/c1-29(2,3)19-15-21(25(38-13)23(17-19)34-27(36)40-31(7,8)9)33-22-16-20(30(4,5)6)18-24(26(22)39-14)35-28(37)41-32(10,11)12/h15-18,33H,1-14H3,(H,34,36)(H,35,37)
InChIKeyIJNYKEUWOOGMRX-UHFFFAOYSA-N
XLogP8.74
TPSA107.15 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.76
LogP ≤ 58.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

tert-butyl N-(3-fluoro-2-methoxyphenyl)carbamate
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tert-butyl N-(2-fluoro-3-formyl-4-methoxy-5-methylphenyl)carbamate
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N-[5-tert-butyl-3-(diacetylamino)-2-methoxyphenyl]acetamide
CID 139069384
tert-butyl N-(5-hydroxy-2-methoxyphenyl)carbamate
CID 152536591
CID 168977146
CID 168977146
tert-butyl N-(6-methoxynaphthalen-1-yl)carbamate
CID 12843045
2,4-dimethoxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid
CID 45356710
tert-butyl N-(2,3-difluoro-5-methoxyphenyl)carbamate
CID 67813213
tert-butyl N-[2,3-difluoro-5-(2-hydroxypropan-2-yl)phenyl]carbamate
CID 117113919
tert-butyl N-[2-(3,4,5-trimethoxybenzoyl)phenyl]carbamate
CID 19876877
tert-butyl N-[2-iodo-5-(trifluoromethyl)phenyl]carbamate
CID 121016303

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-tert-butyl-3-[5-tert-butyl-2-methoxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]anilino]-2-methoxyphenyl]carbamate?
The IUPAC name of tert-butyl N-[5-tert-butyl-3-[5-tert-butyl-2-methoxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]anilino]-2-methoxyphenyl]carbamate (CID 102391021) is tert-butyl N-[5-tert-butyl-3-[5-tert-butyl-2-methoxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]anilino]-2-methoxyphenyl]carbamate.
What is the SMILES notation for tert-butyl N-[5-tert-butyl-3-[5-tert-butyl-2-methoxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]anilino]-2-methoxyphenyl]carbamate?
The canonical SMILES for tert-butyl N-[5-tert-butyl-3-[5-tert-butyl-2-methoxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]anilino]-2-methoxyphenyl]carbamate is COc1c(NC(=O)OC(C)(C)C)cc(C(C)(C)C)cc1Nc1cc(C(C)(C)C)cc(NC(=O)OC(C)(C)C)c1OC.
What is the InChIKey of tert-butyl N-[5-tert-butyl-3-[5-tert-butyl-2-methoxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]anilino]-2-methoxyphenyl]carbamate?
The InChIKey is IJNYKEUWOOGMRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H49N3O6/c1-29(2,3)19-15-21(25(38-13)23(17-19)34-27(36)40-31(7,8)9)33-22-16-20(30(4,5)6)18-24(26(22)39-14)35-28(37)41-32(10,11)12/h15-18,33H,1-14H3,(H,34,36)(H,35,37).
What are the key properties of tert-butyl N-[5-tert-butyl-3-[5-tert-butyl-2-methoxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]anilino]-2-methoxyphenyl]carbamate?
tert-butyl N-[5-tert-butyl-3-[5-tert-butyl-2-methoxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]anilino]-2-methoxyphenyl]carbamate has a molecular weight of 571.76 g/mol, XLogP of 8.74, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-tert-butyl-3-[5-tert-butyl-2-methoxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]anilino]-2-methoxyphenyl]carbamate is sourced from PubChem (CID 102391021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).