tert-butyl N-[(4R)-1-[(1S)-1-[4-chloro-3-(dimethylaminomethylidenecarbamoyl)phenyl]-2-(cyclopropylcarbamoyloxy)ethyl]-4-[4-[1-(difluoromethyl)pyrazol-4-yl]cyclohexa-2,4-dien-1-yl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-2-yl]carbamate

C39H49ClF2N8O6 — CID 139305809

IUPACtert-butyl N-[(4R)-1-[(1S)-1-[4-chloro-3-(dimethylaminomethylidenecarbamoyl)phenyl]-2-(cyclopropylcarbamoyloxy)ethyl]-4-[4-[1-(difluoromethyl)pyrazol-4-yl]cyclohexa-2,4-dien-1-yl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-2-yl]carbamate
SMILESCN(C)/C=N/C(=O)c1cc([C@@H](COC(=O)NC2CC2)N2C(=O)[C@@](CC(C)(C)C)(C3C=CC(c4cnn(C(F)F)c4)=CC3)N=C2NC(=O)OC(C)(C)C)ccc1Cl
InChIInChI=1S/C39H49ClF2N8O6/c1-37(2,3)21-39(26-12-9-23(10-13-26)25-18-44-49(19-25)33(41)42)32(52)50(34(47-39)46-36(54)56-38(4,5)6)30(20-55-35(53)45-27-14-15-27)24-11-16-29(40)28(17-24)31(51)43-22-48(7)8/h9-12,16-19,22,26-27,30,33H,13-15,20-21H2,1-8H3,(H,45,53)(H,46,47,54)/b43-22+/t26?,30-,39-/m1/s1
InChIKeyMDHBUFJKJCXHSP-RQJRGEDWSA-N
MW799.32 g/mol
LogP7.15
Rot. Bonds11

About tert-butyl N-[(4R)-1-[(1S)-1-[4-chloro-3-(dimethylaminomethylidenecarbamoyl)phenyl]-2-(cyclopropylcarbamoyloxy)ethyl]-4-[4-[1-(difluoromethyl)pyrazol-4-yl]cyclohexa-2,4-dien-1-yl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-2-yl]carbamate

tert-butyl N-[(4R)-1-[(1S)-1-[4-chloro-3-(dimethylaminomethylidenecarbamoyl)phenyl]-2-(cyclopropylcarbamoyloxy)ethyl]-4-[4-[1-(difluoromethyl)pyrazol-4-yl]cyclohexa-2,4-dien-1-yl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-2-yl]carbamate (PubChem CID 139305809) has the molecular formula C39H49ClF2N8O6 and a molecular weight of 799.32 g/mol. Its IUPAC name is tert-butyl N-[(4R)-1-[(1S)-1-[4-chloro-3-(dimethylaminomethylidenecarbamoyl)phenyl]-2-(cyclopropylcarbamoyloxy)ethyl]-4-[4-[1-(difluoromethyl)pyrazol-4-yl]cyclohexa-2,4-dien-1-yl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(4R)-1-[(1S)-1-[4-chloro-3-(dimethylaminomethylidenecarbamoyl)phenyl]-2-(cyclopropylcarbamoyloxy)ethyl]-4-[4-[1-(difluoromethyl)pyrazol-4-yl]cyclohexa-2,4-dien-1-yl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-2-yl]carbamate
PubChem CID139305809
Molecular FormulaC39H49ClF2N8O6
Molecular Weight799.32 g/mol
Exact Mass798.34
IUPAC Nametert-butyl N-[(4R)-1-[(1S)-1-[4-chloro-3-(dimethylaminomethylidenecarbamoyl)phenyl]-2-(cyclopropylcarbamoyloxy)ethyl]-4-[4-[1-(difluoromethyl)pyrazol-4-yl]cyclohexa-2,4-dien-1-yl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-2-yl]carbamate
SMILESCN(C)/C=N/C(=O)c1cc([C@@H](COC(=O)NC2CC2)N2C(=O)[C@@](CC(C)(C)C)(C3C=CC(c4cnn(C(F)F)c4)=CC3)N=C2NC(=O)OC(C)(C)C)ccc1Cl
InChIInChI=1S/C39H49ClF2N8O6/c1-37(2,3)21-39(26-12-9-23(10-13-26)25-18-44-49(19-25)33(41)42)32(52)50(34(47-39)46-36(54)56-38(4,5)6)30(20-55-35(53)45-27-14-15-27)24-11-16-29(40)28(17-24)31(51)43-22-48(7)8/h9-12,16-19,22,26-27,30,33H,13-15,20-21H2,1-8H3,(H,45,53)(H,46,47,54)/b43-22+/t26?,30-,39-/m1/s1
InChIKeyMDHBUFJKJCXHSP-RQJRGEDWSA-N
XLogP7.15
TPSA159.82 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500799.32
LogP ≤ 57.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(4R)-1-[(1S)-1-[4-chloro-3-(dimethylaminomethylidenecarbamoyl)phenyl]-2-(cyclopropylcarbamoyloxy)ethyl]-4-[4-[1-(difluoromethyl)pyrazol-4-yl]cyclohexa-2,4-dien-1-yl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(4R)-1-[(1S)-1-[4-chloro-3-(dimethylaminomethylidenecarbamoyl)phenyl]-2-(cyclopropylcarbamoyloxy)ethyl]-4-[4-[1-(difluoromethyl)pyrazol-4-yl]cyclohexa-2,4-dien-1-yl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-2-yl]carbamate (CID 139305809) is tert-butyl N-[(4R)-1-[(1S)-1-[4-chloro-3-(dimethylaminomethylidenecarbamoyl)phenyl]-2-(cyclopropylcarbamoyloxy)ethyl]-4-[4-[1-(difluoromethyl)pyrazol-4-yl]cyclohexa-2,4-dien-1-yl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(4R)-1-[(1S)-1-[4-chloro-3-(dimethylaminomethylidenecarbamoyl)phenyl]-2-(cyclopropylcarbamoyloxy)ethyl]-4-[4-[1-(difluoromethyl)pyrazol-4-yl]cyclohexa-2,4-dien-1-yl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(4R)-1-[(1S)-1-[4-chloro-3-(dimethylaminomethylidenecarbamoyl)phenyl]-2-(cyclopropylcarbamoyloxy)ethyl]-4-[4-[1-(difluoromethyl)pyrazol-4-yl]cyclohexa-2,4-dien-1-yl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-2-yl]carbamate is CN(C)/C=N/C(=O)c1cc([C@@H](COC(=O)NC2CC2)N2C(=O)[C@@](CC(C)(C)C)(C3C=CC(c4cnn(C(F)F)c4)=CC3)N=C2NC(=O)OC(C)(C)C)ccc1Cl.
What is the InChIKey of tert-butyl N-[(4R)-1-[(1S)-1-[4-chloro-3-(dimethylaminomethylidenecarbamoyl)phenyl]-2-(cyclopropylcarbamoyloxy)ethyl]-4-[4-[1-(difluoromethyl)pyrazol-4-yl]cyclohexa-2,4-dien-1-yl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-2-yl]carbamate?
The InChIKey is MDHBUFJKJCXHSP-RQJRGEDWSA-N. The full InChI is InChI=1S/C39H49ClF2N8O6/c1-37(2,3)21-39(26-12-9-23(10-13-26)25-18-44-49(19-25)33(41)42)32(52)50(34(47-39)46-36(54)56-38(4,5)6)30(20-55-35(53)45-27-14-15-27)24-11-16-29(40)28(17-24)31(51)43-22-48(7)8/h9-12,16-19,22,26-27,30,33H,13-15,20-21H2,1-8H3,(H,45,53)(H,46,47,54)/b43-22+/t26?,30-,39-/m1/s1.
What are the key properties of tert-butyl N-[(4R)-1-[(1S)-1-[4-chloro-3-(dimethylaminomethylidenecarbamoyl)phenyl]-2-(cyclopropylcarbamoyloxy)ethyl]-4-[4-[1-(difluoromethyl)pyrazol-4-yl]cyclohexa-2,4-dien-1-yl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-2-yl]carbamate?
tert-butyl N-[(4R)-1-[(1S)-1-[4-chloro-3-(dimethylaminomethylidenecarbamoyl)phenyl]-2-(cyclopropylcarbamoyloxy)ethyl]-4-[4-[1-(difluoromethyl)pyrazol-4-yl]cyclohexa-2,4-dien-1-yl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-2-yl]carbamate has a molecular weight of 799.32 g/mol, XLogP of 7.15, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(4R)-1-[(1S)-1-[4-chloro-3-(dimethylaminomethylidenecarbamoyl)phenyl]-2-(cyclopropylcarbamoyloxy)ethyl]-4-[4-[1-(difluoromethyl)pyrazol-4-yl]cyclohexa-2,4-dien-1-yl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-2-yl]carbamate is sourced from PubChem (CID 139305809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).