(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

C29H35N7O7S2 — CID 69038886

IUPAC(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
SMILESCc1ncc(S(=O)(=O)N(C(=O)[C@H]2NC(C)(C)CS2)[C@@H](Cc2ccc(OC(=O)N3CCN(c4ccccn4)CC3)cc2)C(=O)O)[nH]1
InChIInChI=1S/C29H35N7O7S2/c1-19-31-17-24(32-19)45(41,42)36(26(37)25-33-29(2,3)18-44-25)22(27(38)39)16-20-7-9-21(10-8-20)43-28(40)35-14-12-34(13-15-35)23-6-4-5-11-30-23/h4-11,17,22,25,33H,12-16,18H2,1-3H3,(H,31,32)(H,38,39)/t22-,25-/m0/s1
InChIKeyLSMKMRAVIURQPW-DHLKQENFSA-N
MW657.78 g/mol
LogP2.09
Rot. Bonds9

About (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

(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 (PubChem CID 69038886) has the molecular formula C29H35N7O7S2 and a molecular weight of 657.78 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID69038886
Molecular FormulaC29H35N7O7S2
Molecular Weight657.78 g/mol
Exact Mass657.20
IUPAC Name(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
SMILESCc1ncc(S(=O)(=O)N(C(=O)[C@H]2NC(C)(C)CS2)[C@@H](Cc2ccc(OC(=O)N3CCN(c4ccccn4)CC3)cc2)C(=O)O)[nH]1
InChIInChI=1S/C29H35N7O7S2/c1-19-31-17-24(32-19)45(41,42)36(26(37)25-33-29(2,3)18-44-25)22(27(38)39)16-20-7-9-21(10-8-20)43-28(40)35-14-12-34(13-15-35)23-6-4-5-11-30-23/h4-11,17,22,25,33H,12-16,18H2,1-3H3,(H,31,32)(H,38,39)/t22-,25-/m0/s1
InChIKeyLSMKMRAVIURQPW-DHLKQENFSA-N
XLogP2.09
TPSA178.13 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500657.78
LogP ≤ 52.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze (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 with MolForge

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Related Compounds

(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)-3-[4-(dimethylcarbamoyloxy)phenyl]-2-[[(2S)-4,4-dimethyl-1,3-thiazolidine-2-carbonyl]-quinolin-8-ylsulfonylamino]propanoic acid
CID 22901113
[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
[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
(2S)-2-[[(2S)-1-[4-(fluoromethoxy)phenyl]sulfonylpyrrolidine-2-carbonyl]amino]-3-[4-(4-pyridin-2-ylpiperazine-1-carbonyl)oxyphenyl]propanoic acid
CID 142677578
[6-(4-hydroxy-5-propan-2-yl-2-sulfanylidene-1H-imidazol-3-yl)-3-pyridinyl] 4-pyridin-2-ylpiperazine-1-carboxylate
CID 90791213
[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-[6-[4-[4-(pyridin-2-ylmethyl)phenoxy]carbonylpiperazin-1-yl]-3-pyridinyl]acetic acid
CID 11362484
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
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-[[(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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1ncc(S(=O)(=O)N(C(=O)[C@H]2NC(C)(C)CS2)[C@@H](Cc2ccc(OC(=O)N3CCN(c4ccccn4)CC3)cc2)C(=O)O)[nH]1.
What is the InChIKey of (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?
The InChIKey is LSMKMRAVIURQPW-DHLKQENFSA-N. The full InChI is InChI=1S/C29H35N7O7S2/c1-19-31-17-24(32-19)45(41,42)36(26(37)25-33-29(2,3)18-44-25)22(27(38)39)16-20-7-9-21(10-8-20)43-28(40)35-14-12-34(13-15-35)23-6-4-5-11-30-23/h4-11,17,22,25,33H,12-16,18H2,1-3H3,(H,31,32)(H,38,39)/t22-,25-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 657.78 g/mol, XLogP of 2.09, 9 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 69038886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).