tert-butyl N-[(2R)-4-(3,5-difluorophenyl)-3-[[3-(dipropylcarbamoyl)-5-methylbenzoyl]amino]-2-hydroxybutyl]-N-[(3-ethylsulfanylphenyl)methyl]carbamate

C39H51F2N3O5S — CID 58966723

IUPACtert-butyl N-[(2R)-4-(3,5-difluorophenyl)-3-[[3-(dipropylcarbamoyl)-5-methylbenzoyl]amino]-2-hydroxybutyl]-N-[(3-ethylsulfanylphenyl)methyl]carbamate
SMILESCCCN(CCC)C(=O)c1cc(C)cc(C(=O)NC(Cc2cc(F)cc(F)c2)[C@H](O)CN(Cc2cccc(SCC)c2)C(=O)OC(C)(C)C)c1
InChIInChI=1S/C39H51F2N3O5S/c1-8-14-43(15-9-2)37(47)30-17-26(4)16-29(22-30)36(46)42-34(21-28-18-31(40)23-32(41)19-28)35(45)25-44(38(48)49-39(5,6)7)24-27-12-11-13-33(20-27)50-10-3/h11-13,16-20,22-23,34-35,45H,8-10,14-15,21,24-25H2,1-7H3,(H,42,46)/t34?,35-/m1/s1
InChIKeyXRDFWHHSBYLBAC-ICBMVRCQSA-N
MW711.92 g/mol
LogP7.79
Rot. Bonds16

About tert-butyl N-[(2R)-4-(3,5-difluorophenyl)-3-[[3-(dipropylcarbamoyl)-5-methylbenzoyl]amino]-2-hydroxybutyl]-N-[(3-ethylsulfanylphenyl)methyl]carbamate

tert-butyl N-[(2R)-4-(3,5-difluorophenyl)-3-[[3-(dipropylcarbamoyl)-5-methylbenzoyl]amino]-2-hydroxybutyl]-N-[(3-ethylsulfanylphenyl)methyl]carbamate (PubChem CID 58966723) has the molecular formula C39H51F2N3O5S and a molecular weight of 711.92 g/mol. Its IUPAC name is tert-butyl N-[(2R)-4-(3,5-difluorophenyl)-3-[[3-(dipropylcarbamoyl)-5-methylbenzoyl]amino]-2-hydroxybutyl]-N-[(3-ethylsulfanylphenyl)methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2R)-4-(3,5-difluorophenyl)-3-[[3-(dipropylcarbamoyl)-5-methylbenzoyl]amino]-2-hydroxybutyl]-N-[(3-ethylsulfanylphenyl)methyl]carbamate
PubChem CID58966723
Molecular FormulaC39H51F2N3O5S
Molecular Weight711.92 g/mol
Exact Mass711.35
IUPAC Nametert-butyl N-[(2R)-4-(3,5-difluorophenyl)-3-[[3-(dipropylcarbamoyl)-5-methylbenzoyl]amino]-2-hydroxybutyl]-N-[(3-ethylsulfanylphenyl)methyl]carbamate
SMILESCCCN(CCC)C(=O)c1cc(C)cc(C(=O)NC(Cc2cc(F)cc(F)c2)[C@H](O)CN(Cc2cccc(SCC)c2)C(=O)OC(C)(C)C)c1
InChIInChI=1S/C39H51F2N3O5S/c1-8-14-43(15-9-2)37(47)30-17-26(4)16-29(22-30)36(46)42-34(21-28-18-31(40)23-32(41)19-28)35(45)25-44(38(48)49-39(5,6)7)24-27-12-11-13-33(20-27)50-10-3/h11-13,16-20,22-23,34-35,45H,8-10,14-15,21,24-25H2,1-7H3,(H,42,46)/t34?,35-/m1/s1
InChIKeyXRDFWHHSBYLBAC-ICBMVRCQSA-N
XLogP7.79
TPSA99.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500711.92
LogP ≤ 57.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl N-[(2R,3S)-4-(3,5-difluorophenyl)-3-[[3-(dipropylcarbamoyl)-5-methylbenzoyl]amino]-2-hydroxybutyl]-N-[(3-iodophenyl)methyl]carbamate
CID 58802898
tert-butyl N-[(2R,3S)-4-(3,5-difluorophenyl)-3-[[3-(dipropylcarbamoyl)-5-methylbenzoyl]amino]-2-hydroxybutyl]-N-[(3-ethylsulfanylphenyl)methyl]carbamate;tert-butyl N-[(2R,3S)-4-(3,5-difluorophenyl)-3-[[3-(dipropylcarbamoyl)-5-methylbenzoyl]amino]-2-hydroxybutyl]-N-[(3-iodophenyl)methyl]carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;1-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylsulfinylphenyl)methylamino]-3-hydroxybutan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide;1-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylsulfonylphenyl)methylamino]-3-hydroxybutan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide;1-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-iodophenyl)methylamino]butan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide;ethanethiol;methane
CID 161436276
tert-butyl N-[2-[[5-(3,5-difluorophenyl)-4-[[3-(dipropylcarbamoyl)-5-methylbenzoyl]amino]-3-hydroxypentyl]amino]-2-oxoethyl]-N-methylcarbamate
CID 71169073
tert-butyl N-[(2R,3S)-4-(3,5-difluorophenyl)-2-hydroxy-3-[[3-[C-methyl-N-(2-methylpropoxy)carbonimidoyl]-5-[methyl(propyl)carbamoyl]benzoyl]amino]butyl]-N-[(3-methoxyphenyl)methyl]carbamate
CID 91468201
1-N-[(2S,3S)-4-(benzylamino)-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 10209484
tert-butyl N-[4-[[(3S,4S)-5-(3,5-difluorophenyl)-4-[[3-(dipropylcarbamoyl)-5-methylbenzoyl]amino]-3-hydroxypentyl]amino]-4-oxobutyl]carbamate
CID 10032324
1-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(1-hydroxy-2-methylpropan-2-yl)amino]butan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 68608684
1-N-[(2S)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 70899230
1-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-propan-2-yloxyphenyl)methylamino]butan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 69413509
1-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[(1R)-1-phenylpropyl]amino]butan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 68611406
tert-butyl N-[6-[[(3S,4S)-5-(3,5-difluorophenyl)-4-[[3-(dipropylcarbamoyl)-5-methylbenzoyl]amino]-3-hydroxypentyl]amino]-6-oxohexyl]carbamate
CID 10055416
1-N-[(2S,3R)-4-[[3-(diethylamino)phenyl]methylamino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 68832438

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R)-4-(3,5-difluorophenyl)-3-[[3-(dipropylcarbamoyl)-5-methylbenzoyl]amino]-2-hydroxybutyl]-N-[(3-ethylsulfanylphenyl)methyl]carbamate?
The IUPAC name of tert-butyl N-[(2R)-4-(3,5-difluorophenyl)-3-[[3-(dipropylcarbamoyl)-5-methylbenzoyl]amino]-2-hydroxybutyl]-N-[(3-ethylsulfanylphenyl)methyl]carbamate (CID 58966723) is tert-butyl N-[(2R)-4-(3,5-difluorophenyl)-3-[[3-(dipropylcarbamoyl)-5-methylbenzoyl]amino]-2-hydroxybutyl]-N-[(3-ethylsulfanylphenyl)methyl]carbamate.
What is the SMILES notation for tert-butyl N-[(2R)-4-(3,5-difluorophenyl)-3-[[3-(dipropylcarbamoyl)-5-methylbenzoyl]amino]-2-hydroxybutyl]-N-[(3-ethylsulfanylphenyl)methyl]carbamate?
The canonical SMILES for tert-butyl N-[(2R)-4-(3,5-difluorophenyl)-3-[[3-(dipropylcarbamoyl)-5-methylbenzoyl]amino]-2-hydroxybutyl]-N-[(3-ethylsulfanylphenyl)methyl]carbamate is CCCN(CCC)C(=O)c1cc(C)cc(C(=O)NC(Cc2cc(F)cc(F)c2)[C@H](O)CN(Cc2cccc(SCC)c2)C(=O)OC(C)(C)C)c1.
What is the InChIKey of tert-butyl N-[(2R)-4-(3,5-difluorophenyl)-3-[[3-(dipropylcarbamoyl)-5-methylbenzoyl]amino]-2-hydroxybutyl]-N-[(3-ethylsulfanylphenyl)methyl]carbamate?
The InChIKey is XRDFWHHSBYLBAC-ICBMVRCQSA-N. The full InChI is InChI=1S/C39H51F2N3O5S/c1-8-14-43(15-9-2)37(47)30-17-26(4)16-29(22-30)36(46)42-34(21-28-18-31(40)23-32(41)19-28)35(45)25-44(38(48)49-39(5,6)7)24-27-12-11-13-33(20-27)50-10-3/h11-13,16-20,22-23,34-35,45H,8-10,14-15,21,24-25H2,1-7H3,(H,42,46)/t34?,35-/m1/s1.
What are the key properties of tert-butyl N-[(2R)-4-(3,5-difluorophenyl)-3-[[3-(dipropylcarbamoyl)-5-methylbenzoyl]amino]-2-hydroxybutyl]-N-[(3-ethylsulfanylphenyl)methyl]carbamate?
tert-butyl N-[(2R)-4-(3,5-difluorophenyl)-3-[[3-(dipropylcarbamoyl)-5-methylbenzoyl]amino]-2-hydroxybutyl]-N-[(3-ethylsulfanylphenyl)methyl]carbamate has a molecular weight of 711.92 g/mol, XLogP of 7.79, 16 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2R)-4-(3,5-difluorophenyl)-3-[[3-(dipropylcarbamoyl)-5-methylbenzoyl]amino]-2-hydroxybutyl]-N-[(3-ethylsulfanylphenyl)methyl]carbamate is sourced from PubChem (CID 58966723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).