tert-butyl (2S)-2-[(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]propanoate

C30H34N6O6S2 — CID 11993104

About tert-butyl (2S)-2-[(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]propanoate

tert-butyl (2S)-2-[(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]propanoate (PubChem CID 11993104) has the molecular formula C30H34N6O6S2 and a molecular weight of 638.77 g/mol. Its IUPAC name is tert-butyl (2S)-2-[(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]propanoate.

Molecular Properties

• Compound Name: tert-butyl (2S)-2-[(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]propanoate
• PubChem CID: 11993104
• Molecular Formula: C30H34N6O6S2
• Molecular Weight: 638.77 g/mol
• Exact Mass: 638.20
• IUPAC Name: tert-butyl (2S)-2-[(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]propanoate
• SMILES: CC(C)(C)OC(=O)[C@H](Cc1ccc(-n2c(=O)[nH]c3cccnc32)cc1)NC(=O)C1N(S(=O)(=O)c2cccnc2)CSC1(C)C
• InChI: InChI=1S/C30H34N6O6S2/c1-29(2,3)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)43-18-35(24)44(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
• InChIKey: MMTLCMVXARDMLF-UXMRNZNESA-N
• XLogP: 3.02
• TPSA: 156.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	638.77
LogP ≤ 5	3.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[(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]propanoate?

The IUPAC name of tert-butyl (2S)-2-[(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]propanoate (CID 11993104) is tert-butyl (2S)-2-[(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]propanoate.

What is the SMILES notation for tert-butyl (2S)-2-[(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]propanoate?

The canonical SMILES for tert-butyl (2S)-2-[(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]propanoate is CC(C)(C)OC(=O)[C@H](Cc1ccc(-n2c(=O)[nH]c3cccnc32)cc1)NC(=O)C1N(S(=O)(=O)c2cccnc2)CSC1(C)C.

What is the InChIKey of tert-butyl (2S)-2-[(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]propanoate?

The InChIKey is MMTLCMVXARDMLF-UXMRNZNESA-N. The full InChI is InChI=1S/C30H34N6O6S2/c1-29(2,3)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)43-18-35(24)44(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-[(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]propanoate?

tert-butyl (2S)-2-[(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]propanoate has a molecular weight of 638.77 g/mol, XLogP of 3.02, 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-[(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]propanoate is sourced from PubChem (CID 11993104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).