[4-[[2-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxycarbonylamino]phenyl]methyl N-[3-methoxy-4-[(3-methoxy-4-nitrophenyl)carbamoyloxymethyl]phenyl]carbamate

C39H43BN4O13 — CID 102194691

IUPAC[4-[[2-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxycarbonylamino]phenyl]methyl N-[3-methoxy-4-[(3-methoxy-4-nitrophenyl)carbamoyloxymethyl]phenyl]carbamate
SMILESCOc1cc(NC(=O)OCc2ccc(NC(=O)OCc3ccc(B4OC(C)(C)C(C)(C)O4)cc3OC)cc2)ccc1COC(=O)Nc1ccc([N+](=O)[O-])c(OC)c1
InChIInChI=1S/C39H43BN4O13/c1-38(2)39(3,4)57-40(56-38)27-12-10-25(32(18-27)50-5)22-54-35(45)41-28-13-8-24(9-14-28)21-53-36(46)42-29-15-11-26(33(19-29)51-6)23-55-37(47)43-30-16-17-31(44(48)49)34(20-30)52-7/h8-20H,21-23H2,1-7H3,(H,41,45)(H,42,46)(H,43,47)
InChIKeyMAFMYXSABWOPQX-UHFFFAOYSA-N
MW786.60 g/mol
LogP7.17
Rot. Bonds14

About [4-[[2-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxycarbonylamino]phenyl]methyl N-[3-methoxy-4-[(3-methoxy-4-nitrophenyl)carbamoyloxymethyl]phenyl]carbamate

[4-[[2-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxycarbonylamino]phenyl]methyl N-[3-methoxy-4-[(3-methoxy-4-nitrophenyl)carbamoyloxymethyl]phenyl]carbamate (PubChem CID 102194691) has the molecular formula C39H43BN4O13 and a molecular weight of 786.60 g/mol. Its IUPAC name is [4-[[2-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxycarbonylamino]phenyl]methyl N-[3-methoxy-4-[(3-methoxy-4-nitrophenyl)carbamoyloxymethyl]phenyl]carbamate.

Molecular Properties

Compound Name[4-[[2-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxycarbonylamino]phenyl]methyl N-[3-methoxy-4-[(3-methoxy-4-nitrophenyl)carbamoyloxymethyl]phenyl]carbamate
PubChem CID102194691
Molecular FormulaC39H43BN4O13
Molecular Weight786.60 g/mol
Exact Mass786.29
IUPAC Name[4-[[2-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxycarbonylamino]phenyl]methyl N-[3-methoxy-4-[(3-methoxy-4-nitrophenyl)carbamoyloxymethyl]phenyl]carbamate
SMILESCOc1cc(NC(=O)OCc2ccc(NC(=O)OCc3ccc(B4OC(C)(C)C(C)(C)O4)cc3OC)cc2)ccc1COC(=O)Nc1ccc([N+](=O)[O-])c(OC)c1
InChIInChI=1S/C39H43BN4O13/c1-38(2)39(3,4)57-40(56-38)27-12-10-25(32(18-27)50-5)22-54-35(45)41-28-13-8-24(9-14-28)21-53-36(46)42-29-15-11-26(33(19-29)51-6)23-55-37(47)43-30-16-17-31(44(48)49)34(20-30)52-7/h8-20H,21-23H2,1-7H3,(H,41,45)(H,42,46)(H,43,47)
InChIKeyMAFMYXSABWOPQX-UHFFFAOYSA-N
XLogP7.17
TPSA204.28 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds14
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500786.60
LogP ≤ 57.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[4-[[4-[[2-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxycarbonylamino]phenyl]methoxycarbonylamino]phenyl]methyl N-(4-nitrophenyl)carbamate
CID 71658422
[2-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl N-[4-(hydroxymethyl)phenyl]carbamate
CID 71658420
[2-methoxy-4-[[2-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxycarbonylamino]phenyl]methyl N-(4-formyl-3-methoxyphenyl)carbamate
CID 140662692
ethane;(4-methylphenyl)methyl N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamate
CID 171823999
benzyl N-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamate
CID 119009610
[2-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanol
CID 71658284
ethyl 2-[2-nitro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetate
CID 129010534
[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl N-[4-[bis[(2-methyl-1-phenylpropan-2-yl)oxy]methyl]phenyl]carbamate
CID 56929963
(3-methoxy-4-nitrophenyl)methyl acetate
CID 91727983
4,4,5,5-tetramethyl-2-(4-nitro-3-phenoxyphenyl)-1,3,2-dioxaborolane
CID 138857882
benzyl N-(4-amino-3-methoxyphenyl)carbamate
CID 154476991
N-cyclohexyl-2-[2-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetamide
CID 176516300

Frequently Asked Questions

What is the IUPAC name of [4-[[2-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxycarbonylamino]phenyl]methyl N-[3-methoxy-4-[(3-methoxy-4-nitrophenyl)carbamoyloxymethyl]phenyl]carbamate?
The IUPAC name of [4-[[2-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxycarbonylamino]phenyl]methyl N-[3-methoxy-4-[(3-methoxy-4-nitrophenyl)carbamoyloxymethyl]phenyl]carbamate (CID 102194691) is [4-[[2-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxycarbonylamino]phenyl]methyl N-[3-methoxy-4-[(3-methoxy-4-nitrophenyl)carbamoyloxymethyl]phenyl]carbamate.
What is the SMILES notation for [4-[[2-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxycarbonylamino]phenyl]methyl N-[3-methoxy-4-[(3-methoxy-4-nitrophenyl)carbamoyloxymethyl]phenyl]carbamate?
The canonical SMILES for [4-[[2-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxycarbonylamino]phenyl]methyl N-[3-methoxy-4-[(3-methoxy-4-nitrophenyl)carbamoyloxymethyl]phenyl]carbamate is COc1cc(NC(=O)OCc2ccc(NC(=O)OCc3ccc(B4OC(C)(C)C(C)(C)O4)cc3OC)cc2)ccc1COC(=O)Nc1ccc([N+](=O)[O-])c(OC)c1.
What is the InChIKey of [4-[[2-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxycarbonylamino]phenyl]methyl N-[3-methoxy-4-[(3-methoxy-4-nitrophenyl)carbamoyloxymethyl]phenyl]carbamate?
The InChIKey is MAFMYXSABWOPQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H43BN4O13/c1-38(2)39(3,4)57-40(56-38)27-12-10-25(32(18-27)50-5)22-54-35(45)41-28-13-8-24(9-14-28)21-53-36(46)42-29-15-11-26(33(19-29)51-6)23-55-37(47)43-30-16-17-31(44(48)49)34(20-30)52-7/h8-20H,21-23H2,1-7H3,(H,41,45)(H,42,46)(H,43,47).
What are the key properties of [4-[[2-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxycarbonylamino]phenyl]methyl N-[3-methoxy-4-[(3-methoxy-4-nitrophenyl)carbamoyloxymethyl]phenyl]carbamate?
[4-[[2-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxycarbonylamino]phenyl]methyl N-[3-methoxy-4-[(3-methoxy-4-nitrophenyl)carbamoyloxymethyl]phenyl]carbamate has a molecular weight of 786.60 g/mol, XLogP of 7.17, 14 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[2-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxycarbonylamino]phenyl]methyl N-[3-methoxy-4-[(3-methoxy-4-nitrophenyl)carbamoyloxymethyl]phenyl]carbamate is sourced from PubChem (CID 102194691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).