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

C36H48F2N4O6S — CID 58759979

IUPACpyridin-3-ylmethyl N-[1-[[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]amino]-3-heptan-4-ylsulfonyl-1-oxopropan-2-yl]carbamate
SMILESCCCC(CCC)S(=O)(=O)CC(NC(=O)OCc1cccnc1)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNCc1cccc(CC)c1
InChIInChI=1S/C36H48F2N4O6S/c1-4-9-31(10-5-2)49(46,47)24-33(42-36(45)48-23-27-13-8-14-39-21-27)35(44)41-32(18-28-16-29(37)19-30(38)17-28)34(43)22-40-20-26-12-7-11-25(6-3)15-26/h7-8,11-17,19,21,31-34,40,43H,4-6,9-10,18,20,22-24H2,1-3H3,(H,41,44)(H,42,45)/t32-,33?,34+/m0/s1
InChIKeyLGVMUCFKYMVFOU-DWJMSNRFSA-N
MW702.87 g/mol
LogP4.78
Rot. Bonds20

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

pyridin-3-ylmethyl N-[1-[[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]amino]-3-heptan-4-ylsulfonyl-1-oxopropan-2-yl]carbamate (PubChem CID 58759979) has the molecular formula C36H48F2N4O6S and a molecular weight of 702.87 g/mol. Its IUPAC name is pyridin-3-ylmethyl N-[1-[[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]amino]-3-heptan-4-ylsulfonyl-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Namepyridin-3-ylmethyl N-[1-[[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]amino]-3-heptan-4-ylsulfonyl-1-oxopropan-2-yl]carbamate
PubChem CID58759979
Molecular FormulaC36H48F2N4O6S
Molecular Weight702.87 g/mol
Exact Mass702.33
IUPAC Namepyridin-3-ylmethyl N-[1-[[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]amino]-3-heptan-4-ylsulfonyl-1-oxopropan-2-yl]carbamate
SMILESCCCC(CCC)S(=O)(=O)CC(NC(=O)OCc1cccnc1)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNCc1cccc(CC)c1
InChIInChI=1S/C36H48F2N4O6S/c1-4-9-31(10-5-2)49(46,47)24-33(42-36(45)48-23-27-13-8-14-39-21-27)35(44)41-32(18-28-16-29(37)19-30(38)17-28)34(43)22-40-20-26-12-7-11-25(6-3)15-26/h7-8,11-17,19,21,31-34,40,43H,4-6,9-10,18,20,22-24H2,1-3H3,(H,41,44)(H,42,45)/t32-,33?,34+/m0/s1
InChIKeyLGVMUCFKYMVFOU-DWJMSNRFSA-N
XLogP4.78
TPSA146.72 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds20
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500702.87
LogP ≤ 54.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of pyridin-3-ylmethyl N-[1-[[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]amino]-3-heptan-4-ylsulfonyl-1-oxopropan-2-yl]carbamate?
The IUPAC name of pyridin-3-ylmethyl N-[1-[[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]amino]-3-heptan-4-ylsulfonyl-1-oxopropan-2-yl]carbamate (CID 58759979) is pyridin-3-ylmethyl N-[1-[[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]amino]-3-heptan-4-ylsulfonyl-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for pyridin-3-ylmethyl N-[1-[[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]amino]-3-heptan-4-ylsulfonyl-1-oxopropan-2-yl]carbamate?
The canonical SMILES for pyridin-3-ylmethyl N-[1-[[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]amino]-3-heptan-4-ylsulfonyl-1-oxopropan-2-yl]carbamate is CCCC(CCC)S(=O)(=O)CC(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-[1-[[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]amino]-3-heptan-4-ylsulfonyl-1-oxopropan-2-yl]carbamate?
The InChIKey is LGVMUCFKYMVFOU-DWJMSNRFSA-N. The full InChI is InChI=1S/C36H48F2N4O6S/c1-4-9-31(10-5-2)49(46,47)24-33(42-36(45)48-23-27-13-8-14-39-21-27)35(44)41-32(18-28-16-29(37)19-30(38)17-28)34(43)22-40-20-26-12-7-11-25(6-3)15-26/h7-8,11-17,19,21,31-34,40,43H,4-6,9-10,18,20,22-24H2,1-3H3,(H,41,44)(H,42,45)/t32-,33?,34+/m0/s1.
What are the key properties of pyridin-3-ylmethyl N-[1-[[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]amino]-3-heptan-4-ylsulfonyl-1-oxopropan-2-yl]carbamate?
pyridin-3-ylmethyl N-[1-[[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]amino]-3-heptan-4-ylsulfonyl-1-oxopropan-2-yl]carbamate has a molecular weight of 702.87 g/mol, XLogP of 4.78, 20 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for pyridin-3-ylmethyl N-[1-[[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]amino]-3-heptan-4-ylsulfonyl-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 58759979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).