tert-butyl (2S)-2-[[(4R)-5-methyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidine-4-carbonyl]amino]-3-[4-(2-oxo-1H-imidazo[4,5-b]pyridin-3-yl)phenyl]propanoate

C29H32N6O6S2 — CID 70997907

IUPACtert-butyl (2S)-2-[[(4R)-5-methyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidine-4-carbonyl]amino]-3-[4-(2-oxo-1H-imidazo[4,5-b]pyridin-3-yl)phenyl]propanoate
SMILESCC1SCN(S(=O)(=O)c2cccnc2)[C@@H]1C(=O)N[C@@H](Cc1ccc(-n2c(=O)[nH]c3cccnc32)cc1)C(=O)OC(C)(C)C
InChIInChI=1S/C29H32N6O6S2/c1-18-24(34(17-42-18)43(39,40)21-7-5-13-30-16-21)26(36)32-23(27(37)41-29(2,3)4)15-19-9-11-20(12-10-19)35-25-22(33-28(35)38)8-6-14-31-25/h5-14,16,18,23-24H,15,17H2,1-4H3,(H,32,36)(H,33,38)/t18?,23-,24-/m0/s1
InChIKeyZBEKBEIGRJCLPG-JUQRWGLSSA-N
MW624.75 g/mol
LogP2.63
Rot. Bonds8

About tert-butyl (2S)-2-[[(4R)-5-methyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidine-4-carbonyl]amino]-3-[4-(2-oxo-1H-imidazo[4,5-b]pyridin-3-yl)phenyl]propanoate

tert-butyl (2S)-2-[[(4R)-5-methyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidine-4-carbonyl]amino]-3-[4-(2-oxo-1H-imidazo[4,5-b]pyridin-3-yl)phenyl]propanoate (PubChem CID 70997907) has the molecular formula C29H32N6O6S2 and a molecular weight of 624.75 g/mol. Its IUPAC name is tert-butyl (2S)-2-[[(4R)-5-methyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidine-4-carbonyl]amino]-3-[4-(2-oxo-1H-imidazo[4,5-b]pyridin-3-yl)phenyl]propanoate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[[(4R)-5-methyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidine-4-carbonyl]amino]-3-[4-(2-oxo-1H-imidazo[4,5-b]pyridin-3-yl)phenyl]propanoate
PubChem CID70997907
Molecular FormulaC29H32N6O6S2
Molecular Weight624.75 g/mol
Exact Mass624.18
IUPAC Nametert-butyl (2S)-2-[[(4R)-5-methyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidine-4-carbonyl]amino]-3-[4-(2-oxo-1H-imidazo[4,5-b]pyridin-3-yl)phenyl]propanoate
SMILESCC1SCN(S(=O)(=O)c2cccnc2)[C@@H]1C(=O)N[C@@H](Cc1ccc(-n2c(=O)[nH]c3cccnc32)cc1)C(=O)OC(C)(C)C
InChIInChI=1S/C29H32N6O6S2/c1-18-24(34(17-42-18)43(39,40)21-7-5-13-30-16-21)26(36)32-23(27(37)41-29(2,3)4)15-19-9-11-20(12-10-19)35-25-22(33-28(35)38)8-6-14-31-25/h5-14,16,18,23-24H,15,17H2,1-4H3,(H,32,36)(H,33,38)/t18?,23-,24-/m0/s1
InChIKeyZBEKBEIGRJCLPG-JUQRWGLSSA-N
XLogP2.63
TPSA156.35 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500624.75
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[[(4R)-5-methyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidine-4-carbonyl]amino]-3-[4-(2-oxo-1H-imidazo[4,5-b]pyridin-3-yl)phenyl]propanoate?
The IUPAC name of tert-butyl (2S)-2-[[(4R)-5-methyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidine-4-carbonyl]amino]-3-[4-(2-oxo-1H-imidazo[4,5-b]pyridin-3-yl)phenyl]propanoate (CID 70997907) is tert-butyl (2S)-2-[[(4R)-5-methyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidine-4-carbonyl]amino]-3-[4-(2-oxo-1H-imidazo[4,5-b]pyridin-3-yl)phenyl]propanoate.
What is the SMILES notation for tert-butyl (2S)-2-[[(4R)-5-methyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidine-4-carbonyl]amino]-3-[4-(2-oxo-1H-imidazo[4,5-b]pyridin-3-yl)phenyl]propanoate?
The canonical SMILES for tert-butyl (2S)-2-[[(4R)-5-methyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidine-4-carbonyl]amino]-3-[4-(2-oxo-1H-imidazo[4,5-b]pyridin-3-yl)phenyl]propanoate is CC1SCN(S(=O)(=O)c2cccnc2)[C@@H]1C(=O)N[C@@H](Cc1ccc(-n2c(=O)[nH]c3cccnc32)cc1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-2-[[(4R)-5-methyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidine-4-carbonyl]amino]-3-[4-(2-oxo-1H-imidazo[4,5-b]pyridin-3-yl)phenyl]propanoate?
The InChIKey is ZBEKBEIGRJCLPG-JUQRWGLSSA-N. The full InChI is InChI=1S/C29H32N6O6S2/c1-18-24(34(17-42-18)43(39,40)21-7-5-13-30-16-21)26(36)32-23(27(37)41-29(2,3)4)15-19-9-11-20(12-10-19)35-25-22(33-28(35)38)8-6-14-31-25/h5-14,16,18,23-24H,15,17H2,1-4H3,(H,32,36)(H,33,38)/t18?,23-,24-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[[(4R)-5-methyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidine-4-carbonyl]amino]-3-[4-(2-oxo-1H-imidazo[4,5-b]pyridin-3-yl)phenyl]propanoate?
tert-butyl (2S)-2-[[(4R)-5-methyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidine-4-carbonyl]amino]-3-[4-(2-oxo-1H-imidazo[4,5-b]pyridin-3-yl)phenyl]propanoate has a molecular weight of 624.75 g/mol, XLogP of 2.63, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[[(4R)-5-methyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidine-4-carbonyl]amino]-3-[4-(2-oxo-1H-imidazo[4,5-b]pyridin-3-yl)phenyl]propanoate is sourced from PubChem (CID 70997907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).