(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

C31H34BrN5O7S2 — CID 69347588

IUPAC(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
SMILESCC1(C)CS[C@@H](C(=O)N([C@@H](Cc2ccc(OC(=O)N3CCN(c4ccccn4)CC3)cc2)C(=O)O)S(=O)(=O)c2ccc(Br)cc2)N1
InChIInChI=1S/C31H34BrN5O7S2/c1-31(2)20-45-27(34-31)28(38)37(46(42,43)24-12-8-22(32)9-13-24)25(29(39)40)19-21-6-10-23(11-7-21)44-30(41)36-17-15-35(16-18-36)26-5-3-4-14-33-26/h3-14,25,27,34H,15-20H2,1-2H3,(H,39,40)/t25-,27-/m0/s1
InChIKeyCKYBEXVBQREGTP-BDYUSTAISA-N
MW732.68 g/mol
LogP3.82
Rot. Bonds9

About (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

(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 (PubChem CID 69347588) has the molecular formula C31H34BrN5O7S2 and a molecular weight of 732.68 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID69347588
Molecular FormulaC31H34BrN5O7S2
Molecular Weight732.68 g/mol
Exact Mass731.11
IUPAC Name(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
SMILESCC1(C)CS[C@@H](C(=O)N([C@@H](Cc2ccc(OC(=O)N3CCN(c4ccccn4)CC3)cc2)C(=O)O)S(=O)(=O)c2ccc(Br)cc2)N1
InChIInChI=1S/C31H34BrN5O7S2/c1-31(2)20-45-27(34-31)28(38)37(46(42,43)24-12-8-22(32)9-13-24)25(29(39)40)19-21-6-10-23(11-7-21)44-30(41)36-17-15-35(16-18-36)26-5-3-4-14-33-26/h3-14,25,27,34H,15-20H2,1-2H3,(H,39,40)/t25-,27-/m0/s1
InChIKeyCKYBEXVBQREGTP-BDYUSTAISA-N
XLogP3.82
TPSA149.45 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500732.68
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze (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 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

(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
[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
[4-[(2S)-2-[(1-methylpyrazol-3-yl)sulfonyl-[(2S)-pyrrolidine-2-carbonyl]amino]-3-oxo-3-propan-2-yloxypropyl]phenyl] 4-pyridin-2-ylpiperazine-1-carboxylate
CID 91384126
(2S)-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-[4-(4-pyridin-2-ylpiperazine-1-carbonyl)oxyphenyl]propanoic acid
CID 22901170
(2S)-2-[[(2S)-1-[4-(fluoromethoxy)phenyl]sulfonylpyrrolidine-2-carbonyl]amino]-3-[4-(4-pyridin-2-ylpiperazine-1-carbonyl)oxyphenyl]propanoic acid
CID 142677578
[4-[(2S)-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-oxo-3-propan-2-yloxypropyl]phenyl] 4-pyridin-2-ylpiperazine-1-carboxylate
CID 22901171
2-(4-ethoxyphenyl)-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone
CID 52892178
[2-chloro-4-[(2S)-3-[(2-methylpropan-2-yl)oxy]-3-oxo-2-[[(2S)-1,3-thiazolidine-2-carbonyl]amino]propyl]phenyl] 4-pyridin-2-ylpiperazine-1-carboxylate
CID 91421891
2-[6-[4-[4-(pyridin-2-ylmethyl)phenoxy]carbonylpiperazin-1-yl]-3-pyridinyl]acetic acid
CID 11362484
[6-(4-hydroxy-5-propan-2-yl-2-sulfanylidene-1H-imidazol-3-yl)-3-pyridinyl] 4-pyridin-2-ylpiperazine-1-carboxylate
CID 90791213
3-(4-fluorophenyl)-2-methyl-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one
CID 48846750

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC1(C)CS[C@@H](C(=O)N([C@@H](Cc2ccc(OC(=O)N3CCN(c4ccccn4)CC3)cc2)C(=O)O)S(=O)(=O)c2ccc(Br)cc2)N1.
What is the InChIKey of (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?
The InChIKey is CKYBEXVBQREGTP-BDYUSTAISA-N. The full InChI is InChI=1S/C31H34BrN5O7S2/c1-31(2)20-45-27(34-31)28(38)37(46(42,43)24-12-8-22(32)9-13-24)25(29(39)40)19-21-6-10-23(11-7-21)44-30(41)36-17-15-35(16-18-36)26-5-3-4-14-33-26/h3-14,25,27,34H,15-20H2,1-2H3,(H,39,40)/t25-,27-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 732.68 g/mol, XLogP of 3.82, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 69347588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).