3-(1,1-dioxothiazinan-2-yl)-N-[(1R,2S)-3-(3-fluorophenyl)-1-hydroxy-1-[(2R)-pyrrolidin-2-yl]propan-2-yl]-5-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]benzamide

C33H40FN5O5S2 — CID 67377472

IUPAC3-(1,1-dioxothiazinan-2-yl)-N-[(1R,2S)-3-(3-fluorophenyl)-1-hydroxy-1-[(2R)-pyrrolidin-2-yl]propan-2-yl]-5-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]benzamide
SMILESCc1csc([C@H]2CCCN2C(=O)c2cc(C(=O)N[C@@H](Cc3cccc(F)c3)[C@H](O)[C@H]3CCCN3)cc(N3CCCCS3(=O)=O)c2)n1
InChIInChI=1S/C33H40FN5O5S2/c1-21-20-45-32(36-21)29-10-6-12-38(29)33(42)24-17-23(18-26(19-24)39-13-2-3-14-46(39,43)44)31(41)37-28(30(40)27-9-5-11-35-27)16-22-7-4-8-25(34)15-22/h4,7-8,15,17-20,27-30,35,40H,2-3,5-6,9-14,16H2,1H3,(H,37,41)/t27-,28+,29-,30-/m1/s1
InChIKeyTZWKUZIYVKBRQU-GOGZTAQTSA-N
MW669.85 g/mol
LogP3.95
Rot. Bonds9

About 3-(1,1-dioxothiazinan-2-yl)-N-[(1R,2S)-3-(3-fluorophenyl)-1-hydroxy-1-[(2R)-pyrrolidin-2-yl]propan-2-yl]-5-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]benzamide

3-(1,1-dioxothiazinan-2-yl)-N-[(1R,2S)-3-(3-fluorophenyl)-1-hydroxy-1-[(2R)-pyrrolidin-2-yl]propan-2-yl]-5-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]benzamide (PubChem CID 67377472) has the molecular formula C33H40FN5O5S2 and a molecular weight of 669.85 g/mol. Its IUPAC name is 3-(1,1-dioxothiazinan-2-yl)-N-[(1R,2S)-3-(3-fluorophenyl)-1-hydroxy-1-[(2R)-pyrrolidin-2-yl]propan-2-yl]-5-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]benzamide.

Molecular Properties

Compound Name3-(1,1-dioxothiazinan-2-yl)-N-[(1R,2S)-3-(3-fluorophenyl)-1-hydroxy-1-[(2R)-pyrrolidin-2-yl]propan-2-yl]-5-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]benzamide
PubChem CID67377472
Molecular FormulaC33H40FN5O5S2
Molecular Weight669.85 g/mol
Exact Mass669.25
IUPAC Name3-(1,1-dioxothiazinan-2-yl)-N-[(1R,2S)-3-(3-fluorophenyl)-1-hydroxy-1-[(2R)-pyrrolidin-2-yl]propan-2-yl]-5-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]benzamide
SMILESCc1csc([C@H]2CCCN2C(=O)c2cc(C(=O)N[C@@H](Cc3cccc(F)c3)[C@H](O)[C@H]3CCCN3)cc(N3CCCCS3(=O)=O)c2)n1
InChIInChI=1S/C33H40FN5O5S2/c1-21-20-45-32(36-21)29-10-6-12-38(29)33(42)24-17-23(18-26(19-24)39-13-2-3-14-46(39,43)44)31(41)37-28(30(40)27-9-5-11-35-27)16-22-7-4-8-25(34)15-22/h4,7-8,15,17-20,27-30,35,40H,2-3,5-6,9-14,16H2,1H3,(H,37,41)/t27-,28+,29-,30-/m1/s1
InChIKeyTZWKUZIYVKBRQU-GOGZTAQTSA-N
XLogP3.95
TPSA131.94 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500669.85
LogP ≤ 53.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

3-(1,1-dioxo-1,2-thiazolidin-2-yl)-N-[(1R,2R)-1-hydroxy-3-phenyl-1-[(2S)-pyrrolidin-2-yl]propan-2-yl]-5-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]benzamide
CID 45381610
N-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R)-pyrrolidin-2-yl]propan-2-yl]-3-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]benzamide
CID 45381868
N-[3-(3,5-difluorophenyl)-1-hydroxy-1-pyrrolidin-2-ylpropan-2-yl]-3-methyl-5-[2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]benzamide
CID 75114243
3-(4,4-difluoropiperidin-1-yl)-N-[(1R,2S)-1-hydroxy-3-phenyl-1-[(2R)-pyrrolidin-2-yl]propan-2-yl]-5-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]benzamide
CID 67359829
N-(1-hydroxy-3-phenyl-1-pyrrolidin-2-ylpropan-2-yl)-3-[methyl(methylsulfonyl)amino]-5-[2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]benzamide
CID 75114455
N-[(1S,2S)-1-hydroxy-3-phenyl-1-[(2R)-pyrrolidin-2-yl]propan-2-yl]-3-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]-5-pyrazin-2-ylbenzamide
CID 57496077
N-[1-hydroxy-1-(5-methylpyrrolidin-2-yl)-3-phenylpropan-2-yl]-3-[2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]-5-pyrrol-1-ylbenzamide
CID 75114214
3-(fluoromethyl)-N-[1-hydroxy-3-phenyl-1-(4-phenylmethoxypyrrolidin-2-yl)propan-2-yl]-5-[2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]benzamide
CID 75114068
3-(fluoromethyl)-N-[(1R)-1-hydroxy-3-phenyl-1-[(2R,4R)-4-phenylmethoxypyrrolidin-2-yl]propan-2-yl]-5-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]benzamide
CID 45380487
N-[(1R,2S)-1-hydroxy-3-phenyl-1-[(2R)-pyrrolidin-2-yl]propan-2-yl]-3-[(2R)-2-(4-methyl-1,3-oxazol-2-yl)pyrrolidine-1-carbonyl]benzamide
CID 66697620
N-[(1R,2S)-1-[(2R,4R)-4-butoxypyrrolidin-2-yl]-1-hydroxy-3-phenylpropan-2-yl]-3-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]benzamide
CID 70235705
N-[(1R)-1-hydroxy-3-phenyl-1-[(2R,4R)-4-pyridin-2-yloxypyrrolidin-2-yl]propan-2-yl]-3-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]benzamide
CID 45381608

Frequently Asked Questions

What is the IUPAC name of 3-(1,1-dioxothiazinan-2-yl)-N-[(1R,2S)-3-(3-fluorophenyl)-1-hydroxy-1-[(2R)-pyrrolidin-2-yl]propan-2-yl]-5-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]benzamide?
The IUPAC name of 3-(1,1-dioxothiazinan-2-yl)-N-[(1R,2S)-3-(3-fluorophenyl)-1-hydroxy-1-[(2R)-pyrrolidin-2-yl]propan-2-yl]-5-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]benzamide (CID 67377472) is 3-(1,1-dioxothiazinan-2-yl)-N-[(1R,2S)-3-(3-fluorophenyl)-1-hydroxy-1-[(2R)-pyrrolidin-2-yl]propan-2-yl]-5-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]benzamide.
What is the SMILES notation for 3-(1,1-dioxothiazinan-2-yl)-N-[(1R,2S)-3-(3-fluorophenyl)-1-hydroxy-1-[(2R)-pyrrolidin-2-yl]propan-2-yl]-5-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]benzamide?
The canonical SMILES for 3-(1,1-dioxothiazinan-2-yl)-N-[(1R,2S)-3-(3-fluorophenyl)-1-hydroxy-1-[(2R)-pyrrolidin-2-yl]propan-2-yl]-5-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]benzamide is Cc1csc([C@H]2CCCN2C(=O)c2cc(C(=O)N[C@@H](Cc3cccc(F)c3)[C@H](O)[C@H]3CCCN3)cc(N3CCCCS3(=O)=O)c2)n1.
What is the InChIKey of 3-(1,1-dioxothiazinan-2-yl)-N-[(1R,2S)-3-(3-fluorophenyl)-1-hydroxy-1-[(2R)-pyrrolidin-2-yl]propan-2-yl]-5-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]benzamide?
The InChIKey is TZWKUZIYVKBRQU-GOGZTAQTSA-N. The full InChI is InChI=1S/C33H40FN5O5S2/c1-21-20-45-32(36-21)29-10-6-12-38(29)33(42)24-17-23(18-26(19-24)39-13-2-3-14-46(39,43)44)31(41)37-28(30(40)27-9-5-11-35-27)16-22-7-4-8-25(34)15-22/h4,7-8,15,17-20,27-30,35,40H,2-3,5-6,9-14,16H2,1H3,(H,37,41)/t27-,28+,29-,30-/m1/s1.
What are the key properties of 3-(1,1-dioxothiazinan-2-yl)-N-[(1R,2S)-3-(3-fluorophenyl)-1-hydroxy-1-[(2R)-pyrrolidin-2-yl]propan-2-yl]-5-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]benzamide?
3-(1,1-dioxothiazinan-2-yl)-N-[(1R,2S)-3-(3-fluorophenyl)-1-hydroxy-1-[(2R)-pyrrolidin-2-yl]propan-2-yl]-5-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]benzamide has a molecular weight of 669.85 g/mol, XLogP of 3.95, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,1-dioxothiazinan-2-yl)-N-[(1R,2S)-3-(3-fluorophenyl)-1-hydroxy-1-[(2R)-pyrrolidin-2-yl]propan-2-yl]-5-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]benzamide is sourced from PubChem (CID 67377472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).