tert-butyl (2S,5R)-2-[[4-[[(2S)-3-(4-fluorophenyl)sulfonyl-2-methylpropanoyl]amino]phenyl]methyl]-5-[(R)-hydroxy(pyridin-3-yl)methyl]pyrrolidine-1-carboxylate

C32H38FN3O6S — CID 58125168

IUPACtert-butyl (2S,5R)-2-[[4-[[(2S)-3-(4-fluorophenyl)sulfonyl-2-methylpropanoyl]amino]phenyl]methyl]-5-[(R)-hydroxy(pyridin-3-yl)methyl]pyrrolidine-1-carboxylate
SMILESC[C@H](CS(=O)(=O)c1ccc(F)cc1)C(=O)Nc1ccc(C[C@@H]2CC[C@H]([C@H](O)c3cccnc3)N2C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C32H38FN3O6S/c1-21(20-43(40,41)27-14-9-24(33)10-15-27)30(38)35-25-11-7-22(8-12-25)18-26-13-16-28(29(37)23-6-5-17-34-19-23)36(26)31(39)42-32(2,3)4/h5-12,14-15,17,19,21,26,28-29,37H,13,16,18,20H2,1-4H3,(H,35,38)/t21-,26+,28-,29-/m1/s1
InChIKeyLPWXONVAYGXUHW-HSYZXZFHSA-N
MW611.74 g/mol
LogP5.31
Rot. Bonds9

About tert-butyl (2S,5R)-2-[[4-[[(2S)-3-(4-fluorophenyl)sulfonyl-2-methylpropanoyl]amino]phenyl]methyl]-5-[(R)-hydroxy(pyridin-3-yl)methyl]pyrrolidine-1-carboxylate

tert-butyl (2S,5R)-2-[[4-[[(2S)-3-(4-fluorophenyl)sulfonyl-2-methylpropanoyl]amino]phenyl]methyl]-5-[(R)-hydroxy(pyridin-3-yl)methyl]pyrrolidine-1-carboxylate (PubChem CID 58125168) has the molecular formula C32H38FN3O6S and a molecular weight of 611.74 g/mol. Its IUPAC name is tert-butyl (2S,5R)-2-[[4-[[(2S)-3-(4-fluorophenyl)sulfonyl-2-methylpropanoyl]amino]phenyl]methyl]-5-[(R)-hydroxy(pyridin-3-yl)methyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,5R)-2-[[4-[[(2S)-3-(4-fluorophenyl)sulfonyl-2-methylpropanoyl]amino]phenyl]methyl]-5-[(R)-hydroxy(pyridin-3-yl)methyl]pyrrolidine-1-carboxylate
PubChem CID58125168
Molecular FormulaC32H38FN3O6S
Molecular Weight611.74 g/mol
Exact Mass611.25
IUPAC Nametert-butyl (2S,5R)-2-[[4-[[(2S)-3-(4-fluorophenyl)sulfonyl-2-methylpropanoyl]amino]phenyl]methyl]-5-[(R)-hydroxy(pyridin-3-yl)methyl]pyrrolidine-1-carboxylate
SMILESC[C@H](CS(=O)(=O)c1ccc(F)cc1)C(=O)Nc1ccc(C[C@@H]2CC[C@H]([C@H](O)c3cccnc3)N2C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C32H38FN3O6S/c1-21(20-43(40,41)27-14-9-24(33)10-15-27)30(38)35-25-11-7-22(8-12-25)18-26-13-16-28(29(37)23-6-5-17-34-19-23)36(26)31(39)42-32(2,3)4/h5-12,14-15,17,19,21,26,28-29,37H,13,16,18,20H2,1-4H3,(H,35,38)/t21-,26+,28-,29-/m1/s1
InChIKeyLPWXONVAYGXUHW-HSYZXZFHSA-N
XLogP5.31
TPSA125.90 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.74
LogP ≤ 55.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze tert-butyl (2S,5R)-2-[[4-[[(2S)-3-(4-fluorophenyl)sulfonyl-2-methylpropanoyl]amino]phenyl]methyl]-5-[(R)-hydroxy(pyridin-3-yl)methyl]pyrrolidine-1-carboxylate with MolForge

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Related Compounds

pyridin-3-ylmethyl (S)-1-((2S,3R)-4-(3-ethylbenzylamino)-1-(3,5-difluorophenyl)-3-hydroxybutan-2-ylamino)-3-(butylsulfonyl)-1-oxopropan-2-ylcarbamate
CID 10283187
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
tert-butyl N-[2-[4-[[4-[5-(4-fluorophenyl)-1,3-thiazol-2-yl]phenyl]sulfonylamino]phenyl]ethyl]-N-(2-hydroxy-2-pyridin-3-ylethyl)carbamate
CID 19369888
tert-butyl N-[2-[4-[[4-[5-(4-fluorophenyl)-1,3-thiazol-2-yl]phenyl]sulfonylamino]phenyl]ethyl]-N-[(2R)-2-hydroxy-2-pyridin-3-ylethyl]carbamate
CID 57051175
(2S)-3-(4-fluorophenyl)sulfonyl-N-[4-[[(1R,3S)-3-[(S)-hydroxy(pyridin-3-yl)methyl]cyclopentyl]methyl]phenyl]-2-methylpropanamide
CID 58125079
tert-butyl (2S,5R)-2-[[4-[[(2R)-4-(2-fluorophenyl)-2-methyl-4-oxobutanoyl]amino]phenyl]methyl]-5-[(R)-hydroxy(pyridin-3-yl)methyl]pyrrolidine-1-carboxylate
CID 58125086
tert-butyl (2S,5R)-2-[[4-[[(2S)-3-(4-fluorophenyl)sulfonyl-2-methylpropanoyl]amino]phenyl]methyl]-5-[(R)-hydroxy(phenyl)methyl]pyrrolidine-1-carboxylate
CID 58126689
Carbamic acid,N-[(1S)-2-[[(1S,2R)-1-[(3,5-difluorophenyl)methyl]-3-[[(3-ethylphenyl)methyl]amino]-2-hydroxypropyl]amino]-2-oxo-1-[[(1-propylbutyl)sulfonyl]methyl]ethyl]-,3-pyridinylmethyl ester
CID 58759979
pyridin-3-ylmethyl N-[(2S)-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 58998621
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
pyridin-3-ylmethyl N-[(2S)-1-[[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-[(3-ethylphenyl)methyl]amino]-3-butylsulfonyl-1-oxopropan-2-yl]carbamate
CID 58998725
tert-butyl (2S,5R)-2-[[4-[[(2S)-2-[(4-fluorophenyl)sulfonylamino]propanoyl]amino]phenyl]methyl]-5-[(R)-hydroxy(pyridin-3-yl)methyl]pyrrolidine-1-carboxylate
CID 66924566

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,5R)-2-[[4-[[(2S)-3-(4-fluorophenyl)sulfonyl-2-methylpropanoyl]amino]phenyl]methyl]-5-[(R)-hydroxy(pyridin-3-yl)methyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,5R)-2-[[4-[[(2S)-3-(4-fluorophenyl)sulfonyl-2-methylpropanoyl]amino]phenyl]methyl]-5-[(R)-hydroxy(pyridin-3-yl)methyl]pyrrolidine-1-carboxylate (CID 58125168) is tert-butyl (2S,5R)-2-[[4-[[(2S)-3-(4-fluorophenyl)sulfonyl-2-methylpropanoyl]amino]phenyl]methyl]-5-[(R)-hydroxy(pyridin-3-yl)methyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,5R)-2-[[4-[[(2S)-3-(4-fluorophenyl)sulfonyl-2-methylpropanoyl]amino]phenyl]methyl]-5-[(R)-hydroxy(pyridin-3-yl)methyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,5R)-2-[[4-[[(2S)-3-(4-fluorophenyl)sulfonyl-2-methylpropanoyl]amino]phenyl]methyl]-5-[(R)-hydroxy(pyridin-3-yl)methyl]pyrrolidine-1-carboxylate is C[C@H](CS(=O)(=O)c1ccc(F)cc1)C(=O)Nc1ccc(C[C@@H]2CC[C@H]([C@H](O)c3cccnc3)N2C(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl (2S,5R)-2-[[4-[[(2S)-3-(4-fluorophenyl)sulfonyl-2-methylpropanoyl]amino]phenyl]methyl]-5-[(R)-hydroxy(pyridin-3-yl)methyl]pyrrolidine-1-carboxylate?
The InChIKey is LPWXONVAYGXUHW-HSYZXZFHSA-N. The full InChI is InChI=1S/C32H38FN3O6S/c1-21(20-43(40,41)27-14-9-24(33)10-15-27)30(38)35-25-11-7-22(8-12-25)18-26-13-16-28(29(37)23-6-5-17-34-19-23)36(26)31(39)42-32(2,3)4/h5-12,14-15,17,19,21,26,28-29,37H,13,16,18,20H2,1-4H3,(H,35,38)/t21-,26+,28-,29-/m1/s1.
What are the key properties of tert-butyl (2S,5R)-2-[[4-[[(2S)-3-(4-fluorophenyl)sulfonyl-2-methylpropanoyl]amino]phenyl]methyl]-5-[(R)-hydroxy(pyridin-3-yl)methyl]pyrrolidine-1-carboxylate?
tert-butyl (2S,5R)-2-[[4-[[(2S)-3-(4-fluorophenyl)sulfonyl-2-methylpropanoyl]amino]phenyl]methyl]-5-[(R)-hydroxy(pyridin-3-yl)methyl]pyrrolidine-1-carboxylate has a molecular weight of 611.74 g/mol, XLogP of 5.31, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,5R)-2-[[4-[[(2S)-3-(4-fluorophenyl)sulfonyl-2-methylpropanoyl]amino]phenyl]methyl]-5-[(R)-hydroxy(pyridin-3-yl)methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 58125168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).