tert-butyl N-[1-(3,5-difluorophenyl)-4-[[6-(2,2-dimethylpropyl)-1-oxo-3,4-dihydro-2H-thiochromen-4-yl]amino]-3-hydroxybutan-2-yl]carbamate

C29H40F2N2O4S — CID 143107694

IUPACtert-butyl N-[1-(3,5-difluorophenyl)-4-[[6-(2,2-dimethylpropyl)-1-oxo-3,4-dihydro-2H-thiochromen-4-yl]amino]-3-hydroxybutan-2-yl]carbamate
SMILESCC(C)(C)Cc1ccc2c(c1)C(NCC(O)C(Cc1cc(F)cc(F)c1)NC(=O)OC(C)(C)C)CCS2=O
InChIInChI=1S/C29H40F2N2O4S/c1-28(2,3)16-18-7-8-26-22(13-18)23(9-10-38(26)36)32-17-25(34)24(33-27(35)37-29(4,5)6)14-19-11-20(30)15-21(31)12-19/h7-8,11-13,15,23-25,32,34H,9-10,14,16-17H2,1-6H3,(H,33,35)
InChIKeyZSVMPOSQPZUDGN-UHFFFAOYSA-N
MW550.71 g/mol
LogP5.19
Rot. Bonds8

About tert-butyl N-[1-(3,5-difluorophenyl)-4-[[6-(2,2-dimethylpropyl)-1-oxo-3,4-dihydro-2H-thiochromen-4-yl]amino]-3-hydroxybutan-2-yl]carbamate

tert-butyl N-[1-(3,5-difluorophenyl)-4-[[6-(2,2-dimethylpropyl)-1-oxo-3,4-dihydro-2H-thiochromen-4-yl]amino]-3-hydroxybutan-2-yl]carbamate (PubChem CID 143107694) has the molecular formula C29H40F2N2O4S and a molecular weight of 550.71 g/mol. Its IUPAC name is tert-butyl N-[1-(3,5-difluorophenyl)-4-[[6-(2,2-dimethylpropyl)-1-oxo-3,4-dihydro-2H-thiochromen-4-yl]amino]-3-hydroxybutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-(3,5-difluorophenyl)-4-[[6-(2,2-dimethylpropyl)-1-oxo-3,4-dihydro-2H-thiochromen-4-yl]amino]-3-hydroxybutan-2-yl]carbamate
PubChem CID143107694
Molecular FormulaC29H40F2N2O4S
Molecular Weight550.71 g/mol
Exact Mass550.27
IUPAC Nametert-butyl N-[1-(3,5-difluorophenyl)-4-[[6-(2,2-dimethylpropyl)-1-oxo-3,4-dihydro-2H-thiochromen-4-yl]amino]-3-hydroxybutan-2-yl]carbamate
SMILESCC(C)(C)Cc1ccc2c(c1)C(NCC(O)C(Cc1cc(F)cc(F)c1)NC(=O)OC(C)(C)C)CCS2=O
InChIInChI=1S/C29H40F2N2O4S/c1-28(2,3)16-18-7-8-26-22(13-18)23(9-10-38(26)36)32-17-25(34)24(33-27(35)37-29(4,5)6)14-19-11-20(30)15-21(31)12-19/h7-8,11-13,15,23-25,32,34H,9-10,14,16-17H2,1-6H3,(H,33,35)
InChIKeyZSVMPOSQPZUDGN-UHFFFAOYSA-N
XLogP5.19
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.71
LogP ≤ 55.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze tert-butyl N-[1-(3,5-difluorophenyl)-4-[[6-(2,2-dimethylpropyl)-1-oxo-3,4-dihydro-2H-thiochromen-4-yl]amino]-3-hydroxybutan-2-yl]carbamate with MolForge

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Related Compounds

N-[4-[(6-bromo-1-oxo-3,4-dihydro-2H-thiochromen-4-yl)amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide
CID 143107709
tert-butyl N-[(3R)-1-(3,5-difluorophenyl)-4-[[6-(2,2-dimethylpropyl)-3,4-dihydro-2H-chromen-4-yl]amino]-3-hydroxybutan-2-yl]carbamate;tert-butyl N-[(3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(6-iodo-3,4-dihydro-2H-chromen-4-yl)amino]butan-2-yl]carbamate;chlorozinc(1+);methane;2-methanidyl-2-methylpropane
CID 159365247
N-[(3R)-1-(3,5-difluorophenyl)-4-[[6-(2,2-dimethylpropyl)-3,4-dihydro-2H-chromen-4-yl]amino]-3-hydroxybutan-2-yl]acetamide
CID 59129130
tert-butyl N-[(3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(7-iodo-1,2,3,4-tetrahydronaphthalen-1-yl)amino]butan-2-yl]carbamate
CID 59692153
tert-butyl N-[(3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(6-iodo-3,4-dihydro-2H-chromen-4-yl)amino]butan-2-yl]carbamate
CID 59129137
N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[[(4R)-6-(2,2-dimethylpropyl)-3,4-dihydro-2H-chromen-4-yl]amino]-3-hydroxybutan-2-yl]-2-fluoroacetamide
CID 69471488
tert-butyl N-[(3R)-1-(3,5-difluorophenyl)-4-[[6-(2,2-dimethylpropyl)-3,4-dihydro-1H-isochromen-4-yl]amino]-3-hydroxybutan-2-yl]carbamate;N-[(3R)-1-(3,5-difluorophenyl)-4-[[6-(2,2-dimethylpropyl)-3,4-dihydro-1H-isochromen-4-yl]amino]-3-hydroxybutan-2-yl]acetamide;1-imidazol-1-ylethanone
CID 161259521
N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[[(1R)-7-(2,2-dimethylpropyl)-3,3-dimethyl-4-oxo-1,2-dihydronaphthalen-1-yl]amino]-3-hydroxybutan-2-yl]acetamide
CID 68696804
tert-butyl N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-fluorophenyl)methylamino]-3-hydroxybutan-2-yl]carbamate
CID 142662262
N-[(2S,3R)-4-[[(4S)-6-(3,3-difluoro-2,2-dimethylpropyl)-3,4-dihydro-2H-chromen-4-yl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide
CID 71814504
N-[(2S,3S)-4-[[(4S)-6-(2,2-dimethylpropyl)-3,4-dihydro-2H-chromen-4-yl]amino]-1-(3-fluorophenyl)-3-hydroxybutan-2-yl]acetamide
CID 68536170
ethyl (3S,4S)-5-(3,5-difluorophenyl)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 58672650

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-(3,5-difluorophenyl)-4-[[6-(2,2-dimethylpropyl)-1-oxo-3,4-dihydro-2H-thiochromen-4-yl]amino]-3-hydroxybutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-(3,5-difluorophenyl)-4-[[6-(2,2-dimethylpropyl)-1-oxo-3,4-dihydro-2H-thiochromen-4-yl]amino]-3-hydroxybutan-2-yl]carbamate (CID 143107694) is tert-butyl N-[1-(3,5-difluorophenyl)-4-[[6-(2,2-dimethylpropyl)-1-oxo-3,4-dihydro-2H-thiochromen-4-yl]amino]-3-hydroxybutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-(3,5-difluorophenyl)-4-[[6-(2,2-dimethylpropyl)-1-oxo-3,4-dihydro-2H-thiochromen-4-yl]amino]-3-hydroxybutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-(3,5-difluorophenyl)-4-[[6-(2,2-dimethylpropyl)-1-oxo-3,4-dihydro-2H-thiochromen-4-yl]amino]-3-hydroxybutan-2-yl]carbamate is CC(C)(C)Cc1ccc2c(c1)C(NCC(O)C(Cc1cc(F)cc(F)c1)NC(=O)OC(C)(C)C)CCS2=O.
What is the InChIKey of tert-butyl N-[1-(3,5-difluorophenyl)-4-[[6-(2,2-dimethylpropyl)-1-oxo-3,4-dihydro-2H-thiochromen-4-yl]amino]-3-hydroxybutan-2-yl]carbamate?
The InChIKey is ZSVMPOSQPZUDGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40F2N2O4S/c1-28(2,3)16-18-7-8-26-22(13-18)23(9-10-38(26)36)32-17-25(34)24(33-27(35)37-29(4,5)6)14-19-11-20(30)15-21(31)12-19/h7-8,11-13,15,23-25,32,34H,9-10,14,16-17H2,1-6H3,(H,33,35).
What are the key properties of tert-butyl N-[1-(3,5-difluorophenyl)-4-[[6-(2,2-dimethylpropyl)-1-oxo-3,4-dihydro-2H-thiochromen-4-yl]amino]-3-hydroxybutan-2-yl]carbamate?
tert-butyl N-[1-(3,5-difluorophenyl)-4-[[6-(2,2-dimethylpropyl)-1-oxo-3,4-dihydro-2H-thiochromen-4-yl]amino]-3-hydroxybutan-2-yl]carbamate has a molecular weight of 550.71 g/mol, XLogP of 5.19, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-(3,5-difluorophenyl)-4-[[6-(2,2-dimethylpropyl)-1-oxo-3,4-dihydro-2H-thiochromen-4-yl]amino]-3-hydroxybutan-2-yl]carbamate is sourced from PubChem (CID 143107694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).