[4-[(2S)-2-[[(2S)-4,4-dimethyl-1,3-thiazolidine-2-carbonyl]-(4-fluorophenyl)sulfonylamino]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl] 2-(hydroxymethyl)pyrrolidine-1-carboxylate

C31H40FN3O8S2 — CID 22901092

IUPAC[4-[(2S)-2-[[(2S)-4,4-dimethyl-1,3-thiazolidine-2-carbonyl]-(4-fluorophenyl)sulfonylamino]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl] 2-(hydroxymethyl)pyrrolidine-1-carboxylate
SMILESCC1(C)CS[C@@H](C(=O)N([C@@H](Cc2ccc(OC(=O)N3CCCC3CO)cc2)C(=O)OC(C)(C)C)S(=O)(=O)c2ccc(F)cc2)N1
InChIInChI=1S/C31H40FN3O8S2/c1-30(2,3)43-28(38)25(17-20-8-12-23(13-9-20)42-29(39)34-16-6-7-22(34)18-36)35(27(37)26-33-31(4,5)19-44-26)45(40,41)24-14-10-21(32)11-15-24/h8-15,22,25-26,33,36H,6-7,16-19H2,1-5H3/t22?,25-,26-/m0/s1
InChIKeyIWYPKVXIWOFMBF-DDZRMCBLSA-N
MW665.81 g/mol
LogP3.69
Rot. Bonds9

About [4-[(2S)-2-[[(2S)-4,4-dimethyl-1,3-thiazolidine-2-carbonyl]-(4-fluorophenyl)sulfonylamino]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl] 2-(hydroxymethyl)pyrrolidine-1-carboxylate

[4-[(2S)-2-[[(2S)-4,4-dimethyl-1,3-thiazolidine-2-carbonyl]-(4-fluorophenyl)sulfonylamino]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl] 2-(hydroxymethyl)pyrrolidine-1-carboxylate (PubChem CID 22901092) has the molecular formula C31H40FN3O8S2 and a molecular weight of 665.81 g/mol. Its IUPAC name is [4-[(2S)-2-[[(2S)-4,4-dimethyl-1,3-thiazolidine-2-carbonyl]-(4-fluorophenyl)sulfonylamino]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl] 2-(hydroxymethyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Name[4-[(2S)-2-[[(2S)-4,4-dimethyl-1,3-thiazolidine-2-carbonyl]-(4-fluorophenyl)sulfonylamino]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl] 2-(hydroxymethyl)pyrrolidine-1-carboxylate
PubChem CID22901092
Molecular FormulaC31H40FN3O8S2
Molecular Weight665.81 g/mol
Exact Mass665.22
IUPAC Name[4-[(2S)-2-[[(2S)-4,4-dimethyl-1,3-thiazolidine-2-carbonyl]-(4-fluorophenyl)sulfonylamino]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl] 2-(hydroxymethyl)pyrrolidine-1-carboxylate
SMILESCC1(C)CS[C@@H](C(=O)N([C@@H](Cc2ccc(OC(=O)N3CCCC3CO)cc2)C(=O)OC(C)(C)C)S(=O)(=O)c2ccc(F)cc2)N1
InChIInChI=1S/C31H40FN3O8S2/c1-30(2,3)43-28(38)25(17-20-8-12-23(13-9-20)42-29(39)34-16-6-7-22(34)18-36)35(27(37)26-33-31(4,5)19-44-26)45(40,41)24-14-10-21(32)11-15-24/h8-15,22,25-26,33,36H,6-7,16-19H2,1-5H3/t22?,25-,26-/m0/s1
InChIKeyIWYPKVXIWOFMBF-DDZRMCBLSA-N
XLogP3.69
TPSA142.55 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500665.81
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze [4-[(2S)-2-[[(2S)-4,4-dimethyl-1,3-thiazolidine-2-carbonyl]-(4-fluorophenyl)sulfonylamino]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl] 2-(hydroxymethyl)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

tert-butyl (2S)-3-[4-(dimethylcarbamoyloxy)phenyl]-2-[[(2S)-4,4-dimethyl-1,3-thiazolidine-2-carbonyl]-[(5-methyl-1H-pyrazol-4-yl)sulfonyl]amino]propanoate;(2S)-3-[4-(dimethylcarbamoyloxy)phenyl]-2-[[(2S)-4,4-dimethyl-1,3-thiazolidine-2-carbonyl]-[(5-methyl-1H-pyrazol-4-yl)sulfonyl]amino]propanoic acid
CID 87865126
(2S)-2-[(4-bromophenyl)sulfonyl-[(2S)-4,4-dimethyl-1,3-thiazolidine-2-carbonyl]amino]-3-[4-(4-pyridin-2-ylpiperazine-1-carbonyl)oxyphenyl]propanoic acid
CID 69347588
(2S)-2-amino-3-[4-[2-(hydroxymethyl)pyrrolidine-1-carbonyl]oxyphenyl]propanoic acid
CID 142677569
tert-butyl (2S)-2-[(2,4-difluorophenyl)sulfonyl-(2,6-dioxothiomorpholine-3-carbonyl)amino]-3-[4-(dimethylcarbamoyloxy)phenyl]propanoate
CID 70266545
(2S)-2-[[(2S)-4,4-dimethyl-1,3-thiazolidine-2-carbonyl]-[(2-methyl-1H-imidazol-5-yl)sulfonyl]amino]-3-[4-(4-pyridin-2-ylpiperazine-1-carbonyl)oxyphenyl]propanoic acid
CID 69038886
(2S)-3-[4-(dimethylcarbamoyloxy)phenyl]-2-[[(2S)-4,4-dimethyl-1,3-thiazolidine-2-carbonyl]-quinolin-8-ylsulfonylamino]propanoic acid
CID 22901113
tert-butyl (2S)-2-(hydroxymethyl)pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[(4-nitrophenoxy)methyl]pyrrolidine-1-carboxylate
CID 162029608
tert-butyl 2-[2-(4-fluorophenyl)-2-oxoethyl]pyrrolidine-1-carboxylate
CID 103724029
tert-butyl 2-[(4-fluoroanilino)methyl]pyrrolidine-1-carboxylate
CID 103846096
tert-butyl (2S)-2-[2-(2,5-dichloro-N-(4-chlorophenyl)sulfonylanilino)ethyl]pyrrolidine-1-carboxylate
CID 70088944
[4-[(2S)-2-amino-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl] 4-acetylpiperazine-1-carboxylate
CID 142677574
tert-butyl (2R)-2-[(4-methylphenyl)sulfonyloxymethyl]pyrrolidine-1-carboxylate
CID 11760051

Frequently Asked Questions

What is the IUPAC name of [4-[(2S)-2-[[(2S)-4,4-dimethyl-1,3-thiazolidine-2-carbonyl]-(4-fluorophenyl)sulfonylamino]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl] 2-(hydroxymethyl)pyrrolidine-1-carboxylate?
The IUPAC name of [4-[(2S)-2-[[(2S)-4,4-dimethyl-1,3-thiazolidine-2-carbonyl]-(4-fluorophenyl)sulfonylamino]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl] 2-(hydroxymethyl)pyrrolidine-1-carboxylate (CID 22901092) is [4-[(2S)-2-[[(2S)-4,4-dimethyl-1,3-thiazolidine-2-carbonyl]-(4-fluorophenyl)sulfonylamino]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl] 2-(hydroxymethyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for [4-[(2S)-2-[[(2S)-4,4-dimethyl-1,3-thiazolidine-2-carbonyl]-(4-fluorophenyl)sulfonylamino]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl] 2-(hydroxymethyl)pyrrolidine-1-carboxylate?
The canonical SMILES for [4-[(2S)-2-[[(2S)-4,4-dimethyl-1,3-thiazolidine-2-carbonyl]-(4-fluorophenyl)sulfonylamino]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl] 2-(hydroxymethyl)pyrrolidine-1-carboxylate is CC1(C)CS[C@@H](C(=O)N([C@@H](Cc2ccc(OC(=O)N3CCCC3CO)cc2)C(=O)OC(C)(C)C)S(=O)(=O)c2ccc(F)cc2)N1.
What is the InChIKey of [4-[(2S)-2-[[(2S)-4,4-dimethyl-1,3-thiazolidine-2-carbonyl]-(4-fluorophenyl)sulfonylamino]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl] 2-(hydroxymethyl)pyrrolidine-1-carboxylate?
The InChIKey is IWYPKVXIWOFMBF-DDZRMCBLSA-N. The full InChI is InChI=1S/C31H40FN3O8S2/c1-30(2,3)43-28(38)25(17-20-8-12-23(13-9-20)42-29(39)34-16-6-7-22(34)18-36)35(27(37)26-33-31(4,5)19-44-26)45(40,41)24-14-10-21(32)11-15-24/h8-15,22,25-26,33,36H,6-7,16-19H2,1-5H3/t22?,25-,26-/m0/s1.
What are the key properties of [4-[(2S)-2-[[(2S)-4,4-dimethyl-1,3-thiazolidine-2-carbonyl]-(4-fluorophenyl)sulfonylamino]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl] 2-(hydroxymethyl)pyrrolidine-1-carboxylate?
[4-[(2S)-2-[[(2S)-4,4-dimethyl-1,3-thiazolidine-2-carbonyl]-(4-fluorophenyl)sulfonylamino]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl] 2-(hydroxymethyl)pyrrolidine-1-carboxylate has a molecular weight of 665.81 g/mol, XLogP of 3.69, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2S)-2-[[(2S)-4,4-dimethyl-1,3-thiazolidine-2-carbonyl]-(4-fluorophenyl)sulfonylamino]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl] 2-(hydroxymethyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 22901092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).