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

C33H38FN3O5 — CID 58125086

IUPACtert-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
SMILESC[C@H](CC(=O)c1ccccc1F)C(=O)Nc1ccc(C[C@@H]2CC[C@H]([C@H](O)c3cccnc3)N2C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C33H38FN3O5/c1-21(18-29(38)26-9-5-6-10-27(26)34)31(40)36-24-13-11-22(12-14-24)19-25-15-16-28(30(39)23-8-7-17-35-20-23)37(25)32(41)42-33(2,3)4/h5-14,17,20-21,25,28,30,39H,15-16,18-19H2,1-4H3,(H,36,40)/t21-,25+,28-,30-/m1/s1
InChIKeySSVUTUMNQUEDRB-CGLTTZJASA-N
MW575.68 g/mol
LogP6.11
Rot. Bonds9

About 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

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 (PubChem CID 58125086) has the molecular formula C33H38FN3O5 and a molecular weight of 575.68 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID58125086
Molecular FormulaC33H38FN3O5
Molecular Weight575.68 g/mol
Exact Mass575.28
IUPAC Nametert-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
SMILESC[C@H](CC(=O)c1ccccc1F)C(=O)Nc1ccc(C[C@@H]2CC[C@H]([C@H](O)c3cccnc3)N2C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C33H38FN3O5/c1-21(18-29(38)26-9-5-6-10-27(26)34)31(40)36-24-13-11-22(12-14-24)19-25-15-16-28(30(39)23-8-7-17-35-20-23)37(25)32(41)42-33(2,3)4/h5-14,17,20-21,25,28,30,39H,15-16,18-19H2,1-4H3,(H,36,40)/t21-,25+,28-,30-/m1/s1
InChIKeySSVUTUMNQUEDRB-CGLTTZJASA-N
XLogP6.11
TPSA108.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.68
LogP ≤ 56.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

(R)-N-(4-(2-(2-hydroxy-2-(pyridin-3-yl)ethylamino)ethyl)phenyl)-5-methyl-2-(pyrrolidin-1-yl)benzamide
CID 46845698
(R)-N-(4-(2-(2-hydroxy-2-(pyridin-3-yl)ethylamino)ethyl)phenyl)-2-methylbenzamide
CID 46881527
(R)-2-cyclohexyl-N-(4-(2-(2-hydroxy-2-(pyridin-3-yl)ethylamino)ethyl)phenyl)benzamide
CID 46881938
(R)-3-(2-(1H-pyrrol-1-yl)ethyl)-N-(4-(2-(2-hydroxy-2-(pyridin-3-yl)ethylamino)ethyl)phenyl)benzamide
CID 46882029
N-[4-[(R)-hydroxy-[(3R)-5-oxo-4-(pyridin-3-ylmethyl)morpholin-3-yl]methyl]phenyl]benzamide
CID 56774791
pyridin-3-ylmethyl 4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorobenzoate
CID 9886518
4-[8-[[4-(6-Fluoro-3-pyridinyl)-3-(methoxymethyl)phenyl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid
CID 56847731
4-[8-[[4-(6-Fluoro-3-pyridinyl)-3-(2-methoxypropan-2-yl)phenyl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid
CID 56847809
tert-butyl (2S,5R)-2-[(4-aminophenyl)methyl]-5-[(R)-(5-fluoro-3-pyridinyl)-hydroxymethyl]pyrrolidine-1-carboxylate
CID 58125054
(2R)-4-(2-fluorophenyl)-N-[4-[[(1R,3S)-3-[(S)-hydroxy(pyridin-3-yl)methyl]cyclopentyl]methyl]phenyl]-2-methyl-4-oxobutanamide
CID 58125098
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
N-[3-[(3S,4R)-4-hydroxy-1-(4-hydroxy-4-pyridin-2-ylcyclohexyl)pyrrolidin-3-yl]-2-oxopropyl]-3-(trifluoromethyl)benzamide
CID 58463912

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[C@H](CC(=O)c1ccccc1F)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-[[(2R)-4-(2-fluorophenyl)-2-methyl-4-oxobutanoyl]amino]phenyl]methyl]-5-[(R)-hydroxy(pyridin-3-yl)methyl]pyrrolidine-1-carboxylate?
The InChIKey is SSVUTUMNQUEDRB-CGLTTZJASA-N. The full InChI is InChI=1S/C33H38FN3O5/c1-21(18-29(38)26-9-5-6-10-27(26)34)31(40)36-24-13-11-22(12-14-24)19-25-15-16-28(30(39)23-8-7-17-35-20-23)37(25)32(41)42-33(2,3)4/h5-14,17,20-21,25,28,30,39H,15-16,18-19H2,1-4H3,(H,36,40)/t21-,25+,28-,30-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 575.68 g/mol, XLogP of 6.11, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 58125086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).