pyridin-3-ylmethyl N-[1-[[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-[(3-ethylphenyl)methyl]amino]-3-heptan-4-ylsulfonyl-1-oxopropan-2-yl]carbamate

C36H48F2N4O6S — CID 58998691

IUPACpyridin-3-ylmethyl N-[1-[[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-[(3-ethylphenyl)methyl]amino]-3-heptan-4-ylsulfonyl-1-oxopropan-2-yl]carbamate
SMILESCCCC(CCC)S(=O)(=O)CC(NC(=O)OCc1cccnc1)C(=O)N(Cc1cccc(CC)c1)C[C@@H](O)[C@@H](N)Cc1cc(F)cc(F)c1
InChIInChI=1S/C36H48F2N4O6S/c1-4-9-31(10-5-2)49(46,47)24-33(41-36(45)48-23-27-13-8-14-40-20-27)35(44)42(21-26-12-7-11-25(6-3)15-26)22-34(43)32(39)18-28-16-29(37)19-30(38)17-28/h7-8,11-17,19-20,31-34,43H,4-6,9-10,18,21-24,39H2,1-3H3,(H,41,45)/t32-,33?,34+/m0/s1
InChIKeyQVTPPZIXWFXTLE-DWJMSNRFSA-N
MW702.87 g/mol
LogP4.86
Rot. Bonds19

About pyridin-3-ylmethyl N-[1-[[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-[(3-ethylphenyl)methyl]amino]-3-heptan-4-ylsulfonyl-1-oxopropan-2-yl]carbamate

pyridin-3-ylmethyl N-[1-[[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-[(3-ethylphenyl)methyl]amino]-3-heptan-4-ylsulfonyl-1-oxopropan-2-yl]carbamate (PubChem CID 58998691) has the molecular formula C36H48F2N4O6S and a molecular weight of 702.87 g/mol. Its IUPAC name is pyridin-3-ylmethyl N-[1-[[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-[(3-ethylphenyl)methyl]amino]-3-heptan-4-ylsulfonyl-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Namepyridin-3-ylmethyl N-[1-[[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-[(3-ethylphenyl)methyl]amino]-3-heptan-4-ylsulfonyl-1-oxopropan-2-yl]carbamate
PubChem CID58998691
Molecular FormulaC36H48F2N4O6S
Molecular Weight702.87 g/mol
Exact Mass702.33
IUPAC Namepyridin-3-ylmethyl N-[1-[[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-[(3-ethylphenyl)methyl]amino]-3-heptan-4-ylsulfonyl-1-oxopropan-2-yl]carbamate
SMILESCCCC(CCC)S(=O)(=O)CC(NC(=O)OCc1cccnc1)C(=O)N(Cc1cccc(CC)c1)C[C@@H](O)[C@@H](N)Cc1cc(F)cc(F)c1
InChIInChI=1S/C36H48F2N4O6S/c1-4-9-31(10-5-2)49(46,47)24-33(41-36(45)48-23-27-13-8-14-40-20-27)35(44)42(21-26-12-7-11-25(6-3)15-26)22-34(43)32(39)18-28-16-29(37)19-30(38)17-28/h7-8,11-17,19-20,31-34,43H,4-6,9-10,18,21-24,39H2,1-3H3,(H,41,45)/t32-,33?,34+/m0/s1
InChIKeyQVTPPZIXWFXTLE-DWJMSNRFSA-N
XLogP4.86
TPSA151.92 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds19
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500702.87
LogP ≤ 54.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of pyridin-3-ylmethyl N-[1-[[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-[(3-ethylphenyl)methyl]amino]-3-heptan-4-ylsulfonyl-1-oxopropan-2-yl]carbamate?
The IUPAC name of pyridin-3-ylmethyl N-[1-[[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-[(3-ethylphenyl)methyl]amino]-3-heptan-4-ylsulfonyl-1-oxopropan-2-yl]carbamate (CID 58998691) is pyridin-3-ylmethyl N-[1-[[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-[(3-ethylphenyl)methyl]amino]-3-heptan-4-ylsulfonyl-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for pyridin-3-ylmethyl N-[1-[[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-[(3-ethylphenyl)methyl]amino]-3-heptan-4-ylsulfonyl-1-oxopropan-2-yl]carbamate?
The canonical SMILES for pyridin-3-ylmethyl N-[1-[[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-[(3-ethylphenyl)methyl]amino]-3-heptan-4-ylsulfonyl-1-oxopropan-2-yl]carbamate is CCCC(CCC)S(=O)(=O)CC(NC(=O)OCc1cccnc1)C(=O)N(Cc1cccc(CC)c1)C[C@@H](O)[C@@H](N)Cc1cc(F)cc(F)c1.
What is the InChIKey of pyridin-3-ylmethyl N-[1-[[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-[(3-ethylphenyl)methyl]amino]-3-heptan-4-ylsulfonyl-1-oxopropan-2-yl]carbamate?
The InChIKey is QVTPPZIXWFXTLE-DWJMSNRFSA-N. The full InChI is InChI=1S/C36H48F2N4O6S/c1-4-9-31(10-5-2)49(46,47)24-33(41-36(45)48-23-27-13-8-14-40-20-27)35(44)42(21-26-12-7-11-25(6-3)15-26)22-34(43)32(39)18-28-16-29(37)19-30(38)17-28/h7-8,11-17,19-20,31-34,43H,4-6,9-10,18,21-24,39H2,1-3H3,(H,41,45)/t32-,33?,34+/m0/s1.
What are the key properties of pyridin-3-ylmethyl N-[1-[[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-[(3-ethylphenyl)methyl]amino]-3-heptan-4-ylsulfonyl-1-oxopropan-2-yl]carbamate?
pyridin-3-ylmethyl N-[1-[[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-[(3-ethylphenyl)methyl]amino]-3-heptan-4-ylsulfonyl-1-oxopropan-2-yl]carbamate has a molecular weight of 702.87 g/mol, XLogP of 4.86, 19 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for pyridin-3-ylmethyl N-[1-[[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-[(3-ethylphenyl)methyl]amino]-3-heptan-4-ylsulfonyl-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 58998691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).