tert-butyl N-tert-butyl-N-[3-[4-[[5-[2-(4-chloro-3-methoxyphenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]-3,5-difluorophenyl]propyliminomethylcarbamoyloxy]carbamate

C40H47ClF3N5O5S — CID 123619929

IUPACtert-butyl N-tert-butyl-N-[3-[4-[[5-[2-(4-chloro-3-methoxyphenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]-3,5-difluorophenyl]propyliminomethylcarbamoyloxy]carbamate
SMILESCOc1cc(C(C)(C)c2cnc(SCc3c(F)cc(CCC/N=C/NC(=O)ON(C(=O)OC(C)(C)C)C(C)(C)C)cc3F)n2-c2ccc(F)cc2)ccc1Cl
InChIInChI=1S/C40H47ClF3N5O5S/c1-38(2,3)49(37(51)53-39(4,5)6)54-36(50)47-24-45-18-10-11-25-19-31(43)29(32(44)20-25)23-55-35-46-22-34(48(35)28-15-13-27(42)14-16-28)40(7,8)26-12-17-30(41)33(21-26)52-9/h12-17,19-22,24H,10-11,18,23H2,1-9H3,(H,45,47,50)
InChIKeyGPNVKCZGSSTROX-UHFFFAOYSA-N
MW802.36 g/mol
LogP10.21
Rot. Bonds12

About tert-butyl N-tert-butyl-N-[3-[4-[[5-[2-(4-chloro-3-methoxyphenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]-3,5-difluorophenyl]propyliminomethylcarbamoyloxy]carbamate

tert-butyl N-tert-butyl-N-[3-[4-[[5-[2-(4-chloro-3-methoxyphenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]-3,5-difluorophenyl]propyliminomethylcarbamoyloxy]carbamate (PubChem CID 123619929) has the molecular formula C40H47ClF3N5O5S and a molecular weight of 802.36 g/mol. Its IUPAC name is tert-butyl N-tert-butyl-N-[3-[4-[[5-[2-(4-chloro-3-methoxyphenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]-3,5-difluorophenyl]propyliminomethylcarbamoyloxy]carbamate.

Molecular Properties

Compound Nametert-butyl N-tert-butyl-N-[3-[4-[[5-[2-(4-chloro-3-methoxyphenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]-3,5-difluorophenyl]propyliminomethylcarbamoyloxy]carbamate
PubChem CID123619929
Molecular FormulaC40H47ClF3N5O5S
Molecular Weight802.36 g/mol
Exact Mass801.29
IUPAC Nametert-butyl N-tert-butyl-N-[3-[4-[[5-[2-(4-chloro-3-methoxyphenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]-3,5-difluorophenyl]propyliminomethylcarbamoyloxy]carbamate
SMILESCOc1cc(C(C)(C)c2cnc(SCc3c(F)cc(CCC/N=C/NC(=O)ON(C(=O)OC(C)(C)C)C(C)(C)C)cc3F)n2-c2ccc(F)cc2)ccc1Cl
InChIInChI=1S/C40H47ClF3N5O5S/c1-38(2,3)49(37(51)53-39(4,5)6)54-36(50)47-24-45-18-10-11-25-19-31(43)29(32(44)20-25)23-55-35-46-22-34(48(35)28-15-13-27(42)14-16-28)40(7,8)26-12-17-30(41)33(21-26)52-9/h12-17,19-22,24H,10-11,18,23H2,1-9H3,(H,45,47,50)
InChIKeyGPNVKCZGSSTROX-UHFFFAOYSA-N
XLogP10.21
TPSA107.28 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500802.36
LogP ≤ 510.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-tert-butyl-N-[3-[4-[[5-[2-(4-chloro-3-methoxyphenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]-3,5-difluorophenyl]propyliminomethylcarbamoyloxy]carbamate?
The IUPAC name of tert-butyl N-tert-butyl-N-[3-[4-[[5-[2-(4-chloro-3-methoxyphenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]-3,5-difluorophenyl]propyliminomethylcarbamoyloxy]carbamate (CID 123619929) is tert-butyl N-tert-butyl-N-[3-[4-[[5-[2-(4-chloro-3-methoxyphenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]-3,5-difluorophenyl]propyliminomethylcarbamoyloxy]carbamate.
What is the SMILES notation for tert-butyl N-tert-butyl-N-[3-[4-[[5-[2-(4-chloro-3-methoxyphenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]-3,5-difluorophenyl]propyliminomethylcarbamoyloxy]carbamate?
The canonical SMILES for tert-butyl N-tert-butyl-N-[3-[4-[[5-[2-(4-chloro-3-methoxyphenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]-3,5-difluorophenyl]propyliminomethylcarbamoyloxy]carbamate is COc1cc(C(C)(C)c2cnc(SCc3c(F)cc(CCC/N=C/NC(=O)ON(C(=O)OC(C)(C)C)C(C)(C)C)cc3F)n2-c2ccc(F)cc2)ccc1Cl.
What is the InChIKey of tert-butyl N-tert-butyl-N-[3-[4-[[5-[2-(4-chloro-3-methoxyphenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]-3,5-difluorophenyl]propyliminomethylcarbamoyloxy]carbamate?
The InChIKey is GPNVKCZGSSTROX-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H47ClF3N5O5S/c1-38(2,3)49(37(51)53-39(4,5)6)54-36(50)47-24-45-18-10-11-25-19-31(43)29(32(44)20-25)23-55-35-46-22-34(48(35)28-15-13-27(42)14-16-28)40(7,8)26-12-17-30(41)33(21-26)52-9/h12-17,19-22,24H,10-11,18,23H2,1-9H3,(H,45,47,50).
What are the key properties of tert-butyl N-tert-butyl-N-[3-[4-[[5-[2-(4-chloro-3-methoxyphenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]-3,5-difluorophenyl]propyliminomethylcarbamoyloxy]carbamate?
tert-butyl N-tert-butyl-N-[3-[4-[[5-[2-(4-chloro-3-methoxyphenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]-3,5-difluorophenyl]propyliminomethylcarbamoyloxy]carbamate has a molecular weight of 802.36 g/mol, XLogP of 10.21, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-tert-butyl-N-[3-[4-[[5-[2-(4-chloro-3-methoxyphenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]-3,5-difluorophenyl]propyliminomethylcarbamoyloxy]carbamate is sourced from PubChem (CID 123619929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).