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

C26H32N4O4S — CID 58091042

IUPACtert-butyl (2S)-2-[[(4R)-5,5-dimethyl-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]1NCSC1(C)C
InChIInChI=1S/C26H32N4O4S/c1-25(2,3)34-24(33)19(29-23(32)21-26(4,5)35-15-28-21)13-16-8-10-18(11-9-16)30-20(31)14-17-7-6-12-27-22(17)30/h6-12,19,21,28H,13-15H2,1-5H3,(H,29,32)/t19-,21+/m0/s1
InChIKeyDYOYUVGPAQPSMF-PZJWPPBQSA-N
MW496.63 g/mol
LogP3.11
Rot. Bonds6

About tert-butyl (2S)-2-[[(4R)-5,5-dimethyl-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-1,3-thiazolidine-4-carbonyl]amino]-3-[4-(2-oxo-3H-pyrrolo[2,3-b]pyridin-1-yl)phenyl]propanoate (PubChem CID 58091042) has the molecular formula C26H32N4O4S and a molecular weight of 496.63 g/mol. Its IUPAC name is tert-butyl (2S)-2-[[(4R)-5,5-dimethyl-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-1,3-thiazolidine-4-carbonyl]amino]-3-[4-(2-oxo-3H-pyrrolo[2,3-b]pyridin-1-yl)phenyl]propanoate
PubChem CID58091042
Molecular FormulaC26H32N4O4S
Molecular Weight496.63 g/mol
Exact Mass496.21
IUPAC Nametert-butyl (2S)-2-[[(4R)-5,5-dimethyl-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]1NCSC1(C)C
InChIInChI=1S/C26H32N4O4S/c1-25(2,3)34-24(33)19(29-23(32)21-26(4,5)35-15-28-21)13-16-8-10-18(11-9-16)30-20(31)14-17-7-6-12-27-22(17)30/h6-12,19,21,28H,13-15H2,1-5H3,(H,29,32)/t19-,21+/m0/s1
InChIKeyDYOYUVGPAQPSMF-PZJWPPBQSA-N
XLogP3.11
TPSA100.63 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.63
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[[(4R)-5,5-dimethyl-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-1,3-thiazolidine-4-carbonyl]amino]-3-[4-(2-oxo-3H-pyrrolo[2,3-b]pyridin-1-yl)phenyl]propanoate (CID 58091042) is tert-butyl (2S)-2-[[(4R)-5,5-dimethyl-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-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-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]1NCSC1(C)C.
What is the InChIKey of tert-butyl (2S)-2-[[(4R)-5,5-dimethyl-1,3-thiazolidine-4-carbonyl]amino]-3-[4-(2-oxo-3H-pyrrolo[2,3-b]pyridin-1-yl)phenyl]propanoate?
The InChIKey is DYOYUVGPAQPSMF-PZJWPPBQSA-N. The full InChI is InChI=1S/C26H32N4O4S/c1-25(2,3)34-24(33)19(29-23(32)21-26(4,5)35-15-28-21)13-16-8-10-18(11-9-16)30-20(31)14-17-7-6-12-27-22(17)30/h6-12,19,21,28H,13-15H2,1-5H3,(H,29,32)/t19-,21+/m0/s1.
What are the key properties of tert-butyl (2S)-2-[[(4R)-5,5-dimethyl-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-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 496.63 g/mol, XLogP of 3.11, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[[(4R)-5,5-dimethyl-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 58091042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).