tert-butyl (2R,4R)-4-methoxy-2-[[2-(2-oxa-8-azaspiro[3.5]nonan-8-yl)-2-oxo-1-pyridin-3-ylethyl]-[4-(pentafluoro-λ6-sulfanyl)phenyl]carbamoyl]pyrrolidine-1-carboxylate

C31H39F5N4O6S — CID 166040761

IUPACtert-butyl (2R,4R)-4-methoxy-2-[[2-(2-oxa-8-azaspiro[3.5]nonan-8-yl)-2-oxo-1-pyridin-3-ylethyl]-[4-(pentafluoro-λ6-sulfanyl)phenyl]carbamoyl]pyrrolidine-1-carboxylate
SMILESCO[C@@H]1C[C@H](C(=O)N(c2ccc(S(F)(F)(F)(F)F)cc2)C(C(=O)N2CCCC3(COC3)C2)c2cccnc2)N(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C31H39F5N4O6S/c1-30(2,3)46-29(43)39-17-23(44-4)15-25(39)27(41)40(22-8-10-24(11-9-22)47(32,33,34,35)36)26(21-7-5-13-37-16-21)28(42)38-14-6-12-31(18-38)19-45-20-31/h5,7-11,13,16,23,25-26H,6,12,14-15,17-20H2,1-4H3/t23-,25-,26?/m1/s1
InChIKeyFGGVBTGGTNYKAQ-VVTDDVKJSA-N
MW690.73 g/mol
LogP6.48
Rot. Bonds7

About tert-butyl (2R,4R)-4-methoxy-2-[[2-(2-oxa-8-azaspiro[3.5]nonan-8-yl)-2-oxo-1-pyridin-3-ylethyl]-[4-(pentafluoro-λ6-sulfanyl)phenyl]carbamoyl]pyrrolidine-1-carboxylate

tert-butyl (2R,4R)-4-methoxy-2-[[2-(2-oxa-8-azaspiro[3.5]nonan-8-yl)-2-oxo-1-pyridin-3-ylethyl]-[4-(pentafluoro-λ6-sulfanyl)phenyl]carbamoyl]pyrrolidine-1-carboxylate (PubChem CID 166040761) has the molecular formula C31H39F5N4O6S and a molecular weight of 690.73 g/mol. Its IUPAC name is tert-butyl (2R,4R)-4-methoxy-2-[[2-(2-oxa-8-azaspiro[3.5]nonan-8-yl)-2-oxo-1-pyridin-3-ylethyl]-[4-(pentafluoro-λ6-sulfanyl)phenyl]carbamoyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,4R)-4-methoxy-2-[[2-(2-oxa-8-azaspiro[3.5]nonan-8-yl)-2-oxo-1-pyridin-3-ylethyl]-[4-(pentafluoro-λ6-sulfanyl)phenyl]carbamoyl]pyrrolidine-1-carboxylate
PubChem CID166040761
Molecular FormulaC31H39F5N4O6S
Molecular Weight690.73 g/mol
Exact Mass690.25
IUPAC Nametert-butyl (2R,4R)-4-methoxy-2-[[2-(2-oxa-8-azaspiro[3.5]nonan-8-yl)-2-oxo-1-pyridin-3-ylethyl]-[4-(pentafluoro-λ6-sulfanyl)phenyl]carbamoyl]pyrrolidine-1-carboxylate
SMILESCO[C@@H]1C[C@H](C(=O)N(c2ccc(S(F)(F)(F)(F)F)cc2)C(C(=O)N2CCCC3(COC3)C2)c2cccnc2)N(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C31H39F5N4O6S/c1-30(2,3)46-29(43)39-17-23(44-4)15-25(39)27(41)40(22-8-10-24(11-9-22)47(32,33,34,35)36)26(21-7-5-13-37-16-21)28(42)38-14-6-12-31(18-38)19-45-20-31/h5,7-11,13,16,23,25-26H,6,12,14-15,17-20H2,1-4H3/t23-,25-,26?/m1/s1
InChIKeyFGGVBTGGTNYKAQ-VVTDDVKJSA-N
XLogP6.48
TPSA101.51 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500690.73
LogP ≤ 56.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze tert-butyl (2R,4R)-4-methoxy-2-[[2-(2-oxa-8-azaspiro[3.5]nonan-8-yl)-2-oxo-1-pyridin-3-ylethyl]-[4-(pentafluoro-λ6-sulfanyl)phenyl]carbamoyl]pyrrolidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R,4R)-N-[2-[(3S)-3-aminopiperidin-1-yl]-2-oxo-1-pyridin-3-ylethyl]-1-cyano-4-methoxy-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]pyrrolidine-2-carboxamide
CID 156892925
(2R,4R)-4-methoxy-1-methyl-N-[2-oxo-2-[(2-oxo-2-pyrrolidin-1-ylethyl)amino]-1-pyridin-3-ylethyl]-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]pyrrolidine-2-carboxamide
CID 156893871
(2R,4R)-1-cyano-4-methoxy-N-[2-oxo-2-[(2-oxo-2-pyrrolidin-1-ylethyl)amino]-1-pyridin-3-ylethyl]-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]pyrrolidine-2-carboxamide
CID 156894450
2-amino-1-pyrrolidin-1-ylethanone;benzyl (2R,4R)-4-methoxy-2-[[2-oxo-2-[(2-oxo-2-pyrrolidin-1-ylethyl)amino]-1-pyridin-3-ylethyl]-[4-(pentafluoro-λ6-sulfanyl)phenyl]carbamoyl]pyrrolidine-1-carboxylate;(2R,4R)-1-cyano-4-methoxy-N-[2-oxo-2-[(2-oxo-2-pyrrolidin-1-ylethyl)amino]-1-pyridin-3-ylethyl]-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]pyrrolidine-2-carboxamide;2-[N-[(2R,4R)-4-methoxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]-4-(pentafluoro-λ6-sulfanyl)anilino]-2-pyridin-3-ylacetic acid;(2R,4R)-4-methoxy-N-[2-oxo-2-[(2-oxo-2-pyrrolidin-1-ylethyl)amino]-1-pyridin-3-ylethyl]-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]pyrrolidine-2-carboxamide
CID 167695380
1-cyano-N-[2-[(3-hydroxy-3-methylcyclobutyl)amino]-2-oxo-1-pyridin-3-ylethyl]-4-methoxy-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]pyrrolidine-2-carboxamide
CID 166040597
tert-butyl 4-(2-aminoethyl)piperazine-1-carboxylate;tert-butyl 4-[2-[[2-[N-[(2R,4R)-1-cyano-4-methoxypyrrolidine-2-carbonyl]-4-(pentafluoro-λ6-sulfanyl)anilino]-2-pyridin-3-ylacetyl]amino]ethyl]piperazine-1-carboxylate;tert-butyl 4-[2-[[2-[N-[(2R,4R)-4-methoxy-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]-4-(pentafluoro-λ6-sulfanyl)anilino]-2-pyridin-3-ylacetyl]amino]ethyl]piperazine-1-carboxylate;tert-butyl 4-[2-[[2-[N-[(2R,4R)-4-methoxypyrrolidine-2-carbonyl]-4-(pentafluoro-λ6-sulfanyl)anilino]-2-pyridin-3-ylacetyl]amino]ethyl]piperazine-1-carboxylate;2-[N-[(2R,4R)-4-methoxy-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]-4-(pentafluoro-λ6-sulfanyl)anilino]-2-pyridin-3-ylacetic acid
CID 167644846
(2R,4R)-1-cyano-4-methoxy-N-[2-oxo-2-(1-piperidin-2-ylethylamino)-1-pyridin-3-ylethyl]-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]pyrrolidine-2-carboxamide
CID 156894662
tert-butyl (3R)-3-[(4-tert-butylphenyl)-[2-[(4,4-difluorocyclohexyl)amino]-2-oxo-1-pyridin-3-ylethyl]carbamoyl]morpholine-4-carboxylate
CID 166040422
tert-butyl 2-[(4-tert-butylphenyl)-[2-(methylamino)-1-pyridin-3-ylprop-2-enyl]carbamoyl]-4-cyanopyrrolidine-1-carboxylate
CID 166799462
(2R,4R)-1-cyano-4-methoxy-N-[3-(8-oxabicyclo[3.2.1]octan-3-ylamino)-3-oxo-1-pyridin-3-ylpropyl]-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]pyrrolidine-2-carboxamide
CID 166799412
(2R)-N-[2-(azetidin-1-yl)-2-oxo-1-pyridin-3-ylethyl]-N-(4-tert-butylphenyl)-1-cyanopyrrolidine-2-carboxamide
CID 156894702
N-(4-tert-butylphenyl)-1-cyano-N-(2-morpholin-4-yl-2-oxo-1-pyridin-3-ylethyl)pyrrolidine-2-carboxamide
CID 156894097

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,4R)-4-methoxy-2-[[2-(2-oxa-8-azaspiro[3.5]nonan-8-yl)-2-oxo-1-pyridin-3-ylethyl]-[4-(pentafluoro-λ6-sulfanyl)phenyl]carbamoyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2R,4R)-4-methoxy-2-[[2-(2-oxa-8-azaspiro[3.5]nonan-8-yl)-2-oxo-1-pyridin-3-ylethyl]-[4-(pentafluoro-λ6-sulfanyl)phenyl]carbamoyl]pyrrolidine-1-carboxylate (CID 166040761) is tert-butyl (2R,4R)-4-methoxy-2-[[2-(2-oxa-8-azaspiro[3.5]nonan-8-yl)-2-oxo-1-pyridin-3-ylethyl]-[4-(pentafluoro-λ6-sulfanyl)phenyl]carbamoyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R,4R)-4-methoxy-2-[[2-(2-oxa-8-azaspiro[3.5]nonan-8-yl)-2-oxo-1-pyridin-3-ylethyl]-[4-(pentafluoro-λ6-sulfanyl)phenyl]carbamoyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2R,4R)-4-methoxy-2-[[2-(2-oxa-8-azaspiro[3.5]nonan-8-yl)-2-oxo-1-pyridin-3-ylethyl]-[4-(pentafluoro-λ6-sulfanyl)phenyl]carbamoyl]pyrrolidine-1-carboxylate is CO[C@@H]1C[C@H](C(=O)N(c2ccc(S(F)(F)(F)(F)F)cc2)C(C(=O)N2CCCC3(COC3)C2)c2cccnc2)N(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl (2R,4R)-4-methoxy-2-[[2-(2-oxa-8-azaspiro[3.5]nonan-8-yl)-2-oxo-1-pyridin-3-ylethyl]-[4-(pentafluoro-λ6-sulfanyl)phenyl]carbamoyl]pyrrolidine-1-carboxylate?
The InChIKey is FGGVBTGGTNYKAQ-VVTDDVKJSA-N. The full InChI is InChI=1S/C31H39F5N4O6S/c1-30(2,3)46-29(43)39-17-23(44-4)15-25(39)27(41)40(22-8-10-24(11-9-22)47(32,33,34,35)36)26(21-7-5-13-37-16-21)28(42)38-14-6-12-31(18-38)19-45-20-31/h5,7-11,13,16,23,25-26H,6,12,14-15,17-20H2,1-4H3/t23-,25-,26?/m1/s1.
What are the key properties of tert-butyl (2R,4R)-4-methoxy-2-[[2-(2-oxa-8-azaspiro[3.5]nonan-8-yl)-2-oxo-1-pyridin-3-ylethyl]-[4-(pentafluoro-λ6-sulfanyl)phenyl]carbamoyl]pyrrolidine-1-carboxylate?
tert-butyl (2R,4R)-4-methoxy-2-[[2-(2-oxa-8-azaspiro[3.5]nonan-8-yl)-2-oxo-1-pyridin-3-ylethyl]-[4-(pentafluoro-λ6-sulfanyl)phenyl]carbamoyl]pyrrolidine-1-carboxylate has a molecular weight of 690.73 g/mol, XLogP of 6.48, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,4R)-4-methoxy-2-[[2-(2-oxa-8-azaspiro[3.5]nonan-8-yl)-2-oxo-1-pyridin-3-ylethyl]-[4-(pentafluoro-λ6-sulfanyl)phenyl]carbamoyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 166040761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).