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

C31H35N5O6S2 — CID 58590027

IUPACtert-butyl (2S)-2-[[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidine-4-carbonyl]amino]-3-[4-(2-oxo-3H-pyrrolo[2,3-b]pyridin-1-yl)phenyl]propanoate
SMILESCC(C)(C)OC(=O)[C@H](Cc1ccc(N2C(=O)Cc3cccnc32)cc1)NC(=O)[C@H]1N(S(=O)(=O)c2cccnc2)CSC1(C)C
InChIInChI=1S/C31H35N5O6S2/c1-30(2,3)42-29(39)24(16-20-10-12-22(13-11-20)36-25(37)17-21-8-6-15-33-27(21)36)34-28(38)26-31(4,5)43-19-35(26)44(40,41)23-9-7-14-32-18-23/h6-15,18,24,26H,16-17,19H2,1-5H3,(H,34,38)/t24-,26+/m0/s1
InChIKeyUICADCJBXONRNJ-AZGAKELHSA-N
MW637.78 g/mol
LogP3.61
Rot. Bonds8

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

tert-butyl (2S)-2-[[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidine-4-carbonyl]amino]-3-[4-(2-oxo-3H-pyrrolo[2,3-b]pyridin-1-yl)phenyl]propanoate (PubChem CID 58590027) has the molecular formula C31H35N5O6S2 and a molecular weight of 637.78 g/mol. Its IUPAC name is tert-butyl (2S)-2-[[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidine-4-carbonyl]amino]-3-[4-(2-oxo-3H-pyrrolo[2,3-b]pyridin-1-yl)phenyl]propanoate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidine-4-carbonyl]amino]-3-[4-(2-oxo-3H-pyrrolo[2,3-b]pyridin-1-yl)phenyl]propanoate
PubChem CID58590027
Molecular FormulaC31H35N5O6S2
Molecular Weight637.78 g/mol
Exact Mass637.20
IUPAC Nametert-butyl (2S)-2-[[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidine-4-carbonyl]amino]-3-[4-(2-oxo-3H-pyrrolo[2,3-b]pyridin-1-yl)phenyl]propanoate
SMILESCC(C)(C)OC(=O)[C@H](Cc1ccc(N2C(=O)Cc3cccnc32)cc1)NC(=O)[C@H]1N(S(=O)(=O)c2cccnc2)CSC1(C)C
InChIInChI=1S/C31H35N5O6S2/c1-30(2,3)42-29(39)24(16-20-10-12-22(13-11-20)36-25(37)17-21-8-6-15-33-27(21)36)34-28(38)26-31(4,5)43-19-35(26)44(40,41)23-9-7-14-32-18-23/h6-15,18,24,26H,16-17,19H2,1-5H3,(H,34,38)/t24-,26+/m0/s1
InChIKeyUICADCJBXONRNJ-AZGAKELHSA-N
XLogP3.61
TPSA138.87 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500637.78
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze tert-butyl (2S)-2-[[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidine-4-carbonyl]amino]-3-[4-(2-oxo-3H-pyrrolo[2,3-b]pyridin-1-yl)phenyl]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidine-4-carbonyl]amino]-3-[4-(2-oxo-3H-pyrrolo[2,3-b]pyridin-1-yl)phenyl]propanoate?
The IUPAC name of tert-butyl (2S)-2-[[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidine-4-carbonyl]amino]-3-[4-(2-oxo-3H-pyrrolo[2,3-b]pyridin-1-yl)phenyl]propanoate (CID 58590027) is tert-butyl (2S)-2-[[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidine-4-carbonyl]amino]-3-[4-(2-oxo-3H-pyrrolo[2,3-b]pyridin-1-yl)phenyl]propanoate.
What is the SMILES notation for tert-butyl (2S)-2-[[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidine-4-carbonyl]amino]-3-[4-(2-oxo-3H-pyrrolo[2,3-b]pyridin-1-yl)phenyl]propanoate?
The canonical SMILES for tert-butyl (2S)-2-[[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidine-4-carbonyl]amino]-3-[4-(2-oxo-3H-pyrrolo[2,3-b]pyridin-1-yl)phenyl]propanoate is CC(C)(C)OC(=O)[C@H](Cc1ccc(N2C(=O)Cc3cccnc32)cc1)NC(=O)[C@H]1N(S(=O)(=O)c2cccnc2)CSC1(C)C.
What is the InChIKey of tert-butyl (2S)-2-[[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidine-4-carbonyl]amino]-3-[4-(2-oxo-3H-pyrrolo[2,3-b]pyridin-1-yl)phenyl]propanoate?
The InChIKey is UICADCJBXONRNJ-AZGAKELHSA-N. The full InChI is InChI=1S/C31H35N5O6S2/c1-30(2,3)42-29(39)24(16-20-10-12-22(13-11-20)36-25(37)17-21-8-6-15-33-27(21)36)34-28(38)26-31(4,5)43-19-35(26)44(40,41)23-9-7-14-32-18-23/h6-15,18,24,26H,16-17,19H2,1-5H3,(H,34,38)/t24-,26+/m0/s1.
What are the key properties of tert-butyl (2S)-2-[[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidine-4-carbonyl]amino]-3-[4-(2-oxo-3H-pyrrolo[2,3-b]pyridin-1-yl)phenyl]propanoate?
tert-butyl (2S)-2-[[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidine-4-carbonyl]amino]-3-[4-(2-oxo-3H-pyrrolo[2,3-b]pyridin-1-yl)phenyl]propanoate has a molecular weight of 637.78 g/mol, XLogP of 3.61, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidine-4-carbonyl]amino]-3-[4-(2-oxo-3H-pyrrolo[2,3-b]pyridin-1-yl)phenyl]propanoate is sourced from PubChem (CID 58590027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).