tert-butyl N-[2-[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-3-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylethyl]carbamate

C43H53BN6O11S2 — CID 140880767

IUPACtert-butyl N-[2-[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-3-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylethyl]carbamate
SMILESCOc1ccc(CN(Cc2ccc(OC)cc2)S(=O)(=O)c2c(S(=O)(=O)CCNC(=O)OC(C)(C)C)ccc(B3OCC(C)(C)CO3)c2-c2nnnn2Cc2ccc(OC)cc2)cc1
InChIInChI=1S/C43H53BN6O11S2/c1-42(2,3)61-41(51)45-23-24-62(52,53)37-22-21-36(44-59-28-43(4,5)29-60-44)38(40-46-47-48-50(40)27-32-13-19-35(58-8)20-14-32)39(37)63(54,55)49(25-30-9-15-33(56-6)16-10-30)26-31-11-17-34(57-7)18-12-31/h9-22H,23-29H2,1-8H3,(H,45,51)
InChIKeyZCVMDCTWRVIECX-UHFFFAOYSA-N
MW904.87 g/mol
LogP4.87
Rot. Bonds17

About tert-butyl N-[2-[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-3-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylethyl]carbamate

tert-butyl N-[2-[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-3-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylethyl]carbamate (PubChem CID 140880767) has the molecular formula C43H53BN6O11S2 and a molecular weight of 904.87 g/mol. Its IUPAC name is tert-butyl N-[2-[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-3-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-3-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylethyl]carbamate
PubChem CID140880767
Molecular FormulaC43H53BN6O11S2
Molecular Weight904.87 g/mol
Exact Mass904.33
IUPAC Nametert-butyl N-[2-[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-3-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylethyl]carbamate
SMILESCOc1ccc(CN(Cc2ccc(OC)cc2)S(=O)(=O)c2c(S(=O)(=O)CCNC(=O)OC(C)(C)C)ccc(B3OCC(C)(C)CO3)c2-c2nnnn2Cc2ccc(OC)cc2)cc1
InChIInChI=1S/C43H53BN6O11S2/c1-42(2,3)61-41(51)45-23-24-62(52,53)37-22-21-36(44-59-28-43(4,5)29-60-44)38(40-46-47-48-50(40)27-32-13-19-35(58-8)20-14-32)39(37)63(54,55)49(25-30-9-15-33(56-6)16-10-30)26-31-11-17-34(57-7)18-12-31/h9-22H,23-29H2,1-8H3,(H,45,51)
InChIKeyZCVMDCTWRVIECX-UHFFFAOYSA-N
XLogP4.87
TPSA199.60 Ų
H-Bond Donors1
H-Bond Acceptors15
Rotatable Bonds17
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500904.87
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-3-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-3-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylethyl]carbamate (CID 140880767) is tert-butyl N-[2-[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-3-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-3-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-3-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylethyl]carbamate is COc1ccc(CN(Cc2ccc(OC)cc2)S(=O)(=O)c2c(S(=O)(=O)CCNC(=O)OC(C)(C)C)ccc(B3OCC(C)(C)CO3)c2-c2nnnn2Cc2ccc(OC)cc2)cc1.
What is the InChIKey of tert-butyl N-[2-[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-3-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylethyl]carbamate?
The InChIKey is ZCVMDCTWRVIECX-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H53BN6O11S2/c1-42(2,3)61-41(51)45-23-24-62(52,53)37-22-21-36(44-59-28-43(4,5)29-60-44)38(40-46-47-48-50(40)27-32-13-19-35(58-8)20-14-32)39(37)63(54,55)49(25-30-9-15-33(56-6)16-10-30)26-31-11-17-34(57-7)18-12-31/h9-22H,23-29H2,1-8H3,(H,45,51).
What are the key properties of tert-butyl N-[2-[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-3-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylethyl]carbamate?
tert-butyl N-[2-[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-3-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylethyl]carbamate has a molecular weight of 904.87 g/mol, XLogP of 4.87, 17 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-3-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylethyl]carbamate is sourced from PubChem (CID 140880767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).