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

C30H34N6O4S2 — CID 58011162

About tert-butyl (2S)-2-[[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfanyl-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)-5,5-dimethyl-3-pyridin-3-ylsulfanyl-1,3-thiazolidine-4-carbonyl]amino]-3-[4-(2-oxo-1H-imidazo[4,5-b]pyridin-3-yl)phenyl]propanoate (PubChem CID 58011162) has the molecular formula C30H34N6O4S2 and a molecular weight of 606.77 g/mol. Its IUPAC name is tert-butyl (2S)-2-[[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfanyl-1,3-thiazolidine-4-carbonyl]amino]-3-[4-(2-oxo-1H-imidazo[4,5-b]pyridin-3-yl)phenyl]propanoate.

Molecular Properties

• Compound Name: tert-butyl (2S)-2-[[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfanyl-1,3-thiazolidine-4-carbonyl]amino]-3-[4-(2-oxo-1H-imidazo[4,5-b]pyridin-3-yl)phenyl]propanoate
• PubChem CID: 58011162
• Molecular Formula: C30H34N6O4S2
• Molecular Weight: 606.77 g/mol
• Exact Mass: 606.21
• IUPAC Name: tert-butyl (2S)-2-[[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfanyl-1,3-thiazolidine-4-carbonyl]amino]-3-[4-(2-oxo-1H-imidazo[4,5-b]pyridin-3-yl)phenyl]propanoate
• SMILES: CC(C)(C)OC(=O)[C@H](Cc1ccc(-n2c(=O)[nH]c3cccnc32)cc1)NC(=O)[C@H]1N(Sc2cccnc2)CSC1(C)C
• InChI: InChI=1S/C30H34N6O4S2/c1-29(2,3)40-27(38)23(33-26(37)24-30(4,5)41-18-35(24)42-21-8-6-14-31-17-21)16-19-10-12-20(13-11-19)36-25-22(34-28(36)39)9-7-15-32-25/h6-15,17,23-24H,16,18H2,1-5H3,(H,33,37)(H,34,39)/t23-,24+/m0/s1
• InChIKey: JTBLGPZESZOVQV-BJKOFHAPSA-N
• XLogP: 4.34
• TPSA: 122.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	606.77
LogP ≤ 5	4.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfanyl-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)-5,5-dimethyl-3-pyridin-3-ylsulfanyl-1,3-thiazolidine-4-carbonyl]amino]-3-[4-(2-oxo-1H-imidazo[4,5-b]pyridin-3-yl)phenyl]propanoate (CID 58011162) is tert-butyl (2S)-2-[[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfanyl-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)-5,5-dimethyl-3-pyridin-3-ylsulfanyl-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)-5,5-dimethyl-3-pyridin-3-ylsulfanyl-1,3-thiazolidine-4-carbonyl]amino]-3-[4-(2-oxo-1H-imidazo[4,5-b]pyridin-3-yl)phenyl]propanoate is CC(C)(C)OC(=O)[C@H](Cc1ccc(-n2c(=O)[nH]c3cccnc32)cc1)NC(=O)[C@H]1N(Sc2cccnc2)CSC1(C)C.

What is the InChIKey of tert-butyl (2S)-2-[[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfanyl-1,3-thiazolidine-4-carbonyl]amino]-3-[4-(2-oxo-1H-imidazo[4,5-b]pyridin-3-yl)phenyl]propanoate?

The InChIKey is JTBLGPZESZOVQV-BJKOFHAPSA-N. The full InChI is InChI=1S/C30H34N6O4S2/c1-29(2,3)40-27(38)23(33-26(37)24-30(4,5)41-18-35(24)42-21-8-6-14-31-17-21)16-19-10-12-20(13-11-19)36-25-22(34-28(36)39)9-7-15-32-25/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-ylsulfanyl-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)-5,5-dimethyl-3-pyridin-3-ylsulfanyl-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 606.77 g/mol, XLogP of 4.34, 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)-5,5-dimethyl-3-pyridin-3-ylsulfanyl-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 58011162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).