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

C30H34N6O7S2 — CID 88908268

IUPACtert-butyl (2S)-2-[[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidine-4-carbonyl]amino]-3-[4-(2-oxo-1H-imidazo[4,5-b]pyridin-3-yl)phenyl]propaneperoxoate
SMILESCC(C)(C)OOC(=O)[C@H](Cc1ccc(-n2c(=O)[nH]c3cccnc32)cc1)NC(=O)[C@H]1N(S(=O)(=O)c2cccnc2)CSC1(C)C
InChIInChI=1S/C30H34N6O7S2/c1-29(2,3)43-42-27(38)23(16-19-10-12-20(13-11-19)36-25-22(34-28(36)39)9-7-15-32-25)33-26(37)24-30(4,5)44-18-35(24)45(40,41)21-8-6-14-31-17-21/h6-15,17,23-24H,16,18H2,1-5H3,(H,33,37)(H,34,39)/t23-,24+/m0/s1
InChIKeyWNFAHQGBKBHKRT-BJKOFHAPSA-N
MW654.77 g/mol
LogP2.95
Rot. Bonds9

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

tert-butyl (2S)-2-[[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidine-4-carbonyl]amino]-3-[4-(2-oxo-1H-imidazo[4,5-b]pyridin-3-yl)phenyl]propaneperoxoate (PubChem CID 88908268) has the molecular formula C30H34N6O7S2 and a molecular weight of 654.77 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-1H-imidazo[4,5-b]pyridin-3-yl)phenyl]propaneperoxoate.

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-1H-imidazo[4,5-b]pyridin-3-yl)phenyl]propaneperoxoate
PubChem CID88908268
Molecular FormulaC30H34N6O7S2
Molecular Weight654.77 g/mol
Exact Mass654.19
IUPAC Nametert-butyl (2S)-2-[[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidine-4-carbonyl]amino]-3-[4-(2-oxo-1H-imidazo[4,5-b]pyridin-3-yl)phenyl]propaneperoxoate
SMILESCC(C)(C)OOC(=O)[C@H](Cc1ccc(-n2c(=O)[nH]c3cccnc32)cc1)NC(=O)[C@H]1N(S(=O)(=O)c2cccnc2)CSC1(C)C
InChIInChI=1S/C30H34N6O7S2/c1-29(2,3)43-42-27(38)23(16-19-10-12-20(13-11-19)36-25-22(34-28(36)39)9-7-15-32-25)33-26(37)24-30(4,5)44-18-35(24)45(40,41)21-8-6-14-31-17-21/h6-15,17,23-24H,16,18H2,1-5H3,(H,33,37)(H,34,39)/t23-,24+/m0/s1
InChIKeyWNFAHQGBKBHKRT-BJKOFHAPSA-N
XLogP2.95
TPSA165.58 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.77
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Analyze tert-butyl (2S)-2-[[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidine-4-carbonyl]amino]-3-[4-(2-oxo-1H-imidazo[4,5-b]pyridin-3-yl)phenyl]propaneperoxoate 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-1H-imidazo[4,5-b]pyridin-3-yl)phenyl]propaneperoxoate?
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-1H-imidazo[4,5-b]pyridin-3-yl)phenyl]propaneperoxoate (CID 88908268) is tert-butyl (2S)-2-[[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidine-4-carbonyl]amino]-3-[4-(2-oxo-1H-imidazo[4,5-b]pyridin-3-yl)phenyl]propaneperoxoate.
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-1H-imidazo[4,5-b]pyridin-3-yl)phenyl]propaneperoxoate?
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-1H-imidazo[4,5-b]pyridin-3-yl)phenyl]propaneperoxoate is CC(C)(C)OOC(=O)[C@H](Cc1ccc(-n2c(=O)[nH]c3cccnc32)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-1H-imidazo[4,5-b]pyridin-3-yl)phenyl]propaneperoxoate?
The InChIKey is WNFAHQGBKBHKRT-BJKOFHAPSA-N. The full InChI is InChI=1S/C30H34N6O7S2/c1-29(2,3)43-42-27(38)23(16-19-10-12-20(13-11-19)36-25-22(34-28(36)39)9-7-15-32-25)33-26(37)24-30(4,5)44-18-35(24)45(40,41)21-8-6-14-31-17-21/h6-15,17,23-24H,16,18H2,1-5H3,(H,33,37)(H,34,39)/t23-,24+/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-1H-imidazo[4,5-b]pyridin-3-yl)phenyl]propaneperoxoate?
tert-butyl (2S)-2-[[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidine-4-carbonyl]amino]-3-[4-(2-oxo-1H-imidazo[4,5-b]pyridin-3-yl)phenyl]propaneperoxoate has a molecular weight of 654.77 g/mol, XLogP of 2.95, 9 rotatable bonds, 2 hydrogen bond donors, and 11 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-1H-imidazo[4,5-b]pyridin-3-yl)phenyl]propaneperoxoate is sourced from PubChem (CID 88908268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).