tert-butyl N-[[3-[2-[[1-[4-[4-[[3-(1,1-difluoroethoxy)phenyl]methylcarbamoyl]triazol-1-yl]-3-fluorobutyl]-2-oxo-4-pyridinyl]amino]-2-oxoethyl]phenyl]methyl]carbamate

C35H40F3N7O6 — CID 118638861

IUPACtert-butyl N-[[3-[2-[[1-[4-[4-[[3-(1,1-difluoroethoxy)phenyl]methylcarbamoyl]triazol-1-yl]-3-fluorobutyl]-2-oxo-4-pyridinyl]amino]-2-oxoethyl]phenyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1cccc(CC(=O)Nc2ccn(CCC(F)Cn3cc(C(=O)NCc4cccc(OC(C)(F)F)c4)nn3)c(=O)c2)c1
InChIInChI=1S/C35H40F3N7O6/c1-34(2,3)51-33(49)40-20-24-8-5-7-23(15-24)17-30(46)41-27-12-14-44(31(47)18-27)13-11-26(36)21-45-22-29(42-43-45)32(48)39-19-25-9-6-10-28(16-25)50-35(4,37)38/h5-10,12,14-16,18,22,26H,11,13,17,19-21H2,1-4H3,(H,39,48)(H,40,49)(H,41,46)
InChIKeyDYONLYGAOPOIRM-UHFFFAOYSA-N
MW711.74 g/mol
LogP5.00
Rot. Bonds15

About tert-butyl N-[[3-[2-[[1-[4-[4-[[3-(1,1-difluoroethoxy)phenyl]methylcarbamoyl]triazol-1-yl]-3-fluorobutyl]-2-oxo-4-pyridinyl]amino]-2-oxoethyl]phenyl]methyl]carbamate

tert-butyl N-[[3-[2-[[1-[4-[4-[[3-(1,1-difluoroethoxy)phenyl]methylcarbamoyl]triazol-1-yl]-3-fluorobutyl]-2-oxo-4-pyridinyl]amino]-2-oxoethyl]phenyl]methyl]carbamate (PubChem CID 118638861) has the molecular formula C35H40F3N7O6 and a molecular weight of 711.74 g/mol. Its IUPAC name is tert-butyl N-[[3-[2-[[1-[4-[4-[[3-(1,1-difluoroethoxy)phenyl]methylcarbamoyl]triazol-1-yl]-3-fluorobutyl]-2-oxo-4-pyridinyl]amino]-2-oxoethyl]phenyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[3-[2-[[1-[4-[4-[[3-(1,1-difluoroethoxy)phenyl]methylcarbamoyl]triazol-1-yl]-3-fluorobutyl]-2-oxo-4-pyridinyl]amino]-2-oxoethyl]phenyl]methyl]carbamate
PubChem CID118638861
Molecular FormulaC35H40F3N7O6
Molecular Weight711.74 g/mol
Exact Mass711.30
IUPAC Nametert-butyl N-[[3-[2-[[1-[4-[4-[[3-(1,1-difluoroethoxy)phenyl]methylcarbamoyl]triazol-1-yl]-3-fluorobutyl]-2-oxo-4-pyridinyl]amino]-2-oxoethyl]phenyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1cccc(CC(=O)Nc2ccn(CCC(F)Cn3cc(C(=O)NCc4cccc(OC(C)(F)F)c4)nn3)c(=O)c2)c1
InChIInChI=1S/C35H40F3N7O6/c1-34(2,3)51-33(49)40-20-24-8-5-7-23(15-24)17-30(46)41-27-12-14-44(31(47)18-27)13-11-26(36)21-45-22-29(42-43-45)32(48)39-19-25-9-6-10-28(16-25)50-35(4,37)38/h5-10,12,14-16,18,22,26H,11,13,17,19-21H2,1-4H3,(H,39,48)(H,40,49)(H,41,46)
InChIKeyDYONLYGAOPOIRM-UHFFFAOYSA-N
XLogP5.00
TPSA158.47 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms51
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500711.74
LogP ≤ 55.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze tert-butyl N-[[3-[2-[[1-[4-[4-[[3-(1,1-difluoroethoxy)phenyl]methylcarbamoyl]triazol-1-yl]-3-fluorobutyl]-2-oxo-4-pyridinyl]amino]-2-oxoethyl]phenyl]methyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[3-[2-[[1-[4-[4-[[3-(1,1-difluoroethoxy)phenyl]methylcarbamoyl]triazol-1-yl]-3-fluorobutyl]-2-oxo-4-pyridinyl]amino]-2-oxoethyl]phenyl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[3-[2-[[1-[4-[4-[[3-(1,1-difluoroethoxy)phenyl]methylcarbamoyl]triazol-1-yl]-3-fluorobutyl]-2-oxo-4-pyridinyl]amino]-2-oxoethyl]phenyl]methyl]carbamate (CID 118638861) is tert-butyl N-[[3-[2-[[1-[4-[4-[[3-(1,1-difluoroethoxy)phenyl]methylcarbamoyl]triazol-1-yl]-3-fluorobutyl]-2-oxo-4-pyridinyl]amino]-2-oxoethyl]phenyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[3-[2-[[1-[4-[4-[[3-(1,1-difluoroethoxy)phenyl]methylcarbamoyl]triazol-1-yl]-3-fluorobutyl]-2-oxo-4-pyridinyl]amino]-2-oxoethyl]phenyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[3-[2-[[1-[4-[4-[[3-(1,1-difluoroethoxy)phenyl]methylcarbamoyl]triazol-1-yl]-3-fluorobutyl]-2-oxo-4-pyridinyl]amino]-2-oxoethyl]phenyl]methyl]carbamate is CC(C)(C)OC(=O)NCc1cccc(CC(=O)Nc2ccn(CCC(F)Cn3cc(C(=O)NCc4cccc(OC(C)(F)F)c4)nn3)c(=O)c2)c1.
What is the InChIKey of tert-butyl N-[[3-[2-[[1-[4-[4-[[3-(1,1-difluoroethoxy)phenyl]methylcarbamoyl]triazol-1-yl]-3-fluorobutyl]-2-oxo-4-pyridinyl]amino]-2-oxoethyl]phenyl]methyl]carbamate?
The InChIKey is DYONLYGAOPOIRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H40F3N7O6/c1-34(2,3)51-33(49)40-20-24-8-5-7-23(15-24)17-30(46)41-27-12-14-44(31(47)18-27)13-11-26(36)21-45-22-29(42-43-45)32(48)39-19-25-9-6-10-28(16-25)50-35(4,37)38/h5-10,12,14-16,18,22,26H,11,13,17,19-21H2,1-4H3,(H,39,48)(H,40,49)(H,41,46).
What are the key properties of tert-butyl N-[[3-[2-[[1-[4-[4-[[3-(1,1-difluoroethoxy)phenyl]methylcarbamoyl]triazol-1-yl]-3-fluorobutyl]-2-oxo-4-pyridinyl]amino]-2-oxoethyl]phenyl]methyl]carbamate?
tert-butyl N-[[3-[2-[[1-[4-[4-[[3-(1,1-difluoroethoxy)phenyl]methylcarbamoyl]triazol-1-yl]-3-fluorobutyl]-2-oxo-4-pyridinyl]amino]-2-oxoethyl]phenyl]methyl]carbamate has a molecular weight of 711.74 g/mol, XLogP of 5.00, 15 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[3-[2-[[1-[4-[4-[[3-(1,1-difluoroethoxy)phenyl]methylcarbamoyl]triazol-1-yl]-3-fluorobutyl]-2-oxo-4-pyridinyl]amino]-2-oxoethyl]phenyl]methyl]carbamate is sourced from PubChem (CID 118638861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).