pyridin-3-ylmethyl N-[(2S)-3-butylsulfonyl-1-[[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]amino]-1-oxopropan-2-yl]carbamate

C33H42F2N4O6S — CID 10283187

IUPACpyridin-3-ylmethyl N-[(2S)-3-butylsulfonyl-1-[[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]amino]-1-oxopropan-2-yl]carbamate
SMILESCCCCS(=O)(=O)C[C@@H](NC(=O)OCc1cccnc1)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNCc1cccc(CC)c1
InChIInChI=1S/C33H42F2N4O6S/c1-3-5-12-46(43,44)22-30(39-33(42)45-21-25-10-7-11-36-19-25)32(41)38-29(16-26-14-27(34)17-28(35)15-26)31(40)20-37-18-24-9-6-8-23(4-2)13-24/h6-11,13-15,17,19,29-31,37,40H,3-5,12,16,18,20-22H2,1-2H3,(H,38,41)(H,39,42)/t29-,30+,31+/m0/s1
InChIKeyYNOSWBMPGXOPJZ-OJDZSJEKSA-N
MW660.78 g/mol
LogP3.61
Rot. Bonds18

About pyridin-3-ylmethyl N-[(2S)-3-butylsulfonyl-1-[[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]amino]-1-oxopropan-2-yl]carbamate

pyridin-3-ylmethyl N-[(2S)-3-butylsulfonyl-1-[[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]amino]-1-oxopropan-2-yl]carbamate (PubChem CID 10283187) has the molecular formula C33H42F2N4O6S and a molecular weight of 660.78 g/mol. Its IUPAC name is pyridin-3-ylmethyl N-[(2S)-3-butylsulfonyl-1-[[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]amino]-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Namepyridin-3-ylmethyl N-[(2S)-3-butylsulfonyl-1-[[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]amino]-1-oxopropan-2-yl]carbamate
PubChem CID10283187
Molecular FormulaC33H42F2N4O6S
Molecular Weight660.78 g/mol
Exact Mass660.28
IUPAC Namepyridin-3-ylmethyl N-[(2S)-3-butylsulfonyl-1-[[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]amino]-1-oxopropan-2-yl]carbamate
SMILESCCCCS(=O)(=O)C[C@@H](NC(=O)OCc1cccnc1)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNCc1cccc(CC)c1
InChIInChI=1S/C33H42F2N4O6S/c1-3-5-12-46(43,44)22-30(39-33(42)45-21-25-10-7-11-36-19-25)32(41)38-29(16-26-14-27(34)17-28(35)15-26)31(40)20-37-18-24-9-6-8-23(4-2)13-24/h6-11,13-15,17,19,29-31,37,40H,3-5,12,16,18,20-22H2,1-2H3,(H,38,41)(H,39,42)/t29-,30+,31+/m0/s1
InChIKeyYNOSWBMPGXOPJZ-OJDZSJEKSA-N
XLogP3.61
TPSA146.72 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500660.78
LogP ≤ 53.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Related Compounds

N-((S)-1-((2S,3R)-4-(3-ethylbenzylamino)-1-(3,5-difluorophenyl)-3-hydroxybutan-2-ylamino)-3-(butylsulfonyl)-1-oxopropan-2-yl)nicotinamide
CID 10145940
N-((S)-1-((2S,3R)-4-(3-ethylbenzylamino)-1-(3,5-difluorophenyl)-3-hydroxybutan-2-ylamino)-3-(butylsulfonyl)-1-oxopropan-2-yl)isonicotinamide
CID 10211405
N-((S)-1-((2S,3R)-4-(3-ethylbenzylamino)-1-(3,5-difluorophenyl)-3-hydroxybutan-2-ylamino)-3-(heptan-4-ylsulfonyl)-1-oxopropan-2-yl)nicotinamide
CID 44430096
((S)-1-{(1S,2R)-3-[Benzenesulfonyl-(3-methyl-butyl)-amino]-1-benzyl-2-hydroxy-propylcarbamoyl}-2-carbamoyl-ethyl)-carbamic acid pyridin-2-ylmethyl ester
CID 44369869
pyridin-4-ylmethyl (S)-1-((2S,3R)-4-(3-ethylbenzylamino)-1-(3,5-difluorophenyl)-3-hydroxybutan-2-ylamino)-3-(butylsulfonyl)-1-oxopropan-2-ylcarbamate
CID 10122445
pyridin-4-ylmethyl (S)-1-((2S,3R)-4-(3-ethylbenzylamino)-1-(3,5-difluorophenyl)-3-hydroxybutan-2-ylamino)-3-(heptan-4-ylsulfonyl)-1-oxopropan-2-ylcarbamate
CID 10146748
pyridin-3-ylmethyl (S)-1-((2S,3R)-4-(3-ethylbenzylamino)-1-(3,5-difluorophenyl)-3-hydroxybutan-2-ylamino)-3-(heptan-4-ylsulfonyl)-1-oxopropan-2-ylcarbamate
CID 10190314
[1-(3-tert-Butylsulfanyl-2-oxo-1-phenethyl-propylcarbamoyl)-2-phenyl-ethyl]-carbamic acid pyridin-3-ylmethyl ester
CID 10886114
{3-Methyl-1-[2-oxo-1-phenethyl-3-(3-phenyl-propylsulfanyl)-propylcarbamoyl]-butyl}-carbamic acid pyridin-3-ylmethyl ester
CID 11050104
[1-(1-Benzyl-3-tert-butylsulfanyl-2-oxo-propylcarbamoyl)-2-phenyl-ethyl]-carbamic acid pyridin-3-ylmethyl ester
CID 11827588
[(2R,3S)-4-(3,5-difluorophenyl)-2-hydroxy-3-[[(2S)-3-pentylsulfonyl-2-(pyridine-3-carbonylamino)propanoyl]amino]butyl]-[(3-ethylphenyl)methyl]azanium
CID 24916845
{1-[1-Benzyl-3-(2-benzyloxycarbonylamino-3-methyl-butyrylamino)-2-hydroxy-4-phenyl-butylcarbamoyl]-2-methyl-propyl}-carbamic acid pyridin-3-ylmethyl ester
CID 44340362

Frequently Asked Questions

What is the IUPAC name of pyridin-3-ylmethyl N-[(2S)-3-butylsulfonyl-1-[[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]amino]-1-oxopropan-2-yl]carbamate?
The IUPAC name of pyridin-3-ylmethyl N-[(2S)-3-butylsulfonyl-1-[[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]amino]-1-oxopropan-2-yl]carbamate (CID 10283187) is pyridin-3-ylmethyl N-[(2S)-3-butylsulfonyl-1-[[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]amino]-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for pyridin-3-ylmethyl N-[(2S)-3-butylsulfonyl-1-[[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]amino]-1-oxopropan-2-yl]carbamate?
The canonical SMILES for pyridin-3-ylmethyl N-[(2S)-3-butylsulfonyl-1-[[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]amino]-1-oxopropan-2-yl]carbamate is CCCCS(=O)(=O)C[C@@H](NC(=O)OCc1cccnc1)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNCc1cccc(CC)c1.
What is the InChIKey of pyridin-3-ylmethyl N-[(2S)-3-butylsulfonyl-1-[[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]amino]-1-oxopropan-2-yl]carbamate?
The InChIKey is YNOSWBMPGXOPJZ-OJDZSJEKSA-N. The full InChI is InChI=1S/C33H42F2N4O6S/c1-3-5-12-46(43,44)22-30(39-33(42)45-21-25-10-7-11-36-19-25)32(41)38-29(16-26-14-27(34)17-28(35)15-26)31(40)20-37-18-24-9-6-8-23(4-2)13-24/h6-11,13-15,17,19,29-31,37,40H,3-5,12,16,18,20-22H2,1-2H3,(H,38,41)(H,39,42)/t29-,30+,31+/m0/s1.
What are the key properties of pyridin-3-ylmethyl N-[(2S)-3-butylsulfonyl-1-[[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]amino]-1-oxopropan-2-yl]carbamate?
pyridin-3-ylmethyl N-[(2S)-3-butylsulfonyl-1-[[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]amino]-1-oxopropan-2-yl]carbamate has a molecular weight of 660.78 g/mol, XLogP of 3.61, 18 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for pyridin-3-ylmethyl N-[(2S)-3-butylsulfonyl-1-[[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]amino]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 10283187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).