tert-butyl (2S)-2-[[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidine-4-carbonyl]amino]-3-[4-[1-[2-hydroxy-2-(4-nitrophenoxy)ethyl]-2-oxoimidazo[4,5-b]pyridin-3-yl]phenyl]propanoate

C38H41N7O10S2 — CID 123506316

About tert-butyl (2S)-2-[[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidine-4-carbonyl]amino]-3-[4-[1-[2-hydroxy-2-(4-nitrophenoxy)ethyl]-2-oxoimidazo[4,5-b]pyridin-3-yl]phenyl]propanoate

tert-butyl (2S)-2-[[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidine-4-carbonyl]amino]-3-[4-[1-[2-hydroxy-2-(4-nitrophenoxy)ethyl]-2-oxoimidazo[4,5-b]pyridin-3-yl]phenyl]propanoate (PubChem CID 123506316) has the molecular formula C38H41N7O10S2 and a molecular weight of 819.92 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-[1-[2-hydroxy-2-(4-nitrophenoxy)ethyl]-2-oxoimidazo[4,5-b]pyridin-3-yl]phenyl]propanoate.

Molecular Properties

• Compound Name: tert-butyl (2S)-2-[[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidine-4-carbonyl]amino]-3-[4-[1-[2-hydroxy-2-(4-nitrophenoxy)ethyl]-2-oxoimidazo[4,5-b]pyridin-3-yl]phenyl]propanoate
• PubChem CID: 123506316
• Molecular Formula: C38H41N7O10S2
• Molecular Weight: 819.92 g/mol
• Exact Mass: 819.24
• IUPAC Name: tert-butyl (2S)-2-[[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidine-4-carbonyl]amino]-3-[4-[1-[2-hydroxy-2-(4-nitrophenoxy)ethyl]-2-oxoimidazo[4,5-b]pyridin-3-yl]phenyl]propanoate
• SMILES: CC(C)(C)OC(=O)[C@H](Cc1ccc(-n2c(=O)n(CC(O)Oc3ccc([N+](=O)[O-])cc3)c3cccnc32)cc1)NC(=O)[C@H]1N(S(=O)(=O)c2cccnc2)CSC1(C)C
• InChI: InChI=1S/C38H41N7O10S2/c1-37(2,3)55-35(48)29(41-34(47)32-38(4,5)56-23-43(32)57(52,53)28-8-6-18-39-21-28)20-24-10-12-25(13-11-24)44-33-30(9-7-19-40-33)42(36(44)49)22-31(46)54-27-16-14-26(15-17-27)45(50)51/h6-19,21,29,31-32,46H,20,22-23H2,1-5H3,(H,41,47)/t29-,31?,32+/m0/s1
• InChIKey: KVFINHQMQGEPHB-BHGVYCAYSA-N
• XLogP: 3.80
• TPSA: 218.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 13
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	819.92
LogP ≤ 5	3.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-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-ylsulfonyl-1,3-thiazolidine-4-carbonyl]amino]-3-[4-[1-[2-hydroxy-2-(4-nitrophenoxy)ethyl]-2-oxoimidazo[4,5-b]pyridin-3-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-[1-[2-hydroxy-2-(4-nitrophenoxy)ethyl]-2-oxoimidazo[4,5-b]pyridin-3-yl]phenyl]propanoate (CID 123506316) is tert-butyl (2S)-2-[[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidine-4-carbonyl]amino]-3-[4-[1-[2-hydroxy-2-(4-nitrophenoxy)ethyl]-2-oxoimidazo[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-ylsulfonyl-1,3-thiazolidine-4-carbonyl]amino]-3-[4-[1-[2-hydroxy-2-(4-nitrophenoxy)ethyl]-2-oxoimidazo[4,5-b]pyridin-3-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-[1-[2-hydroxy-2-(4-nitrophenoxy)ethyl]-2-oxoimidazo[4,5-b]pyridin-3-yl]phenyl]propanoate is CC(C)(C)OC(=O)[C@H](Cc1ccc(-n2c(=O)n(CC(O)Oc3ccc([N+](=O)[O-])cc3)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-[1-[2-hydroxy-2-(4-nitrophenoxy)ethyl]-2-oxoimidazo[4,5-b]pyridin-3-yl]phenyl]propanoate?

The InChIKey is KVFINHQMQGEPHB-BHGVYCAYSA-N. The full InChI is InChI=1S/C38H41N7O10S2/c1-37(2,3)55-35(48)29(41-34(47)32-38(4,5)56-23-43(32)57(52,53)28-8-6-18-39-21-28)20-24-10-12-25(13-11-24)44-33-30(9-7-19-40-33)42(36(44)49)22-31(46)54-27-16-14-26(15-17-27)45(50)51/h6-19,21,29,31-32,46H,20,22-23H2,1-5H3,(H,41,47)/t29-,31?,32+/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-[1-[2-hydroxy-2-(4-nitrophenoxy)ethyl]-2-oxoimidazo[4,5-b]pyridin-3-yl]phenyl]propanoate?

tert-butyl (2S)-2-[[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidine-4-carbonyl]amino]-3-[4-[1-[2-hydroxy-2-(4-nitrophenoxy)ethyl]-2-oxoimidazo[4,5-b]pyridin-3-yl]phenyl]propanoate has a molecular weight of 819.92 g/mol, XLogP of 3.80, 13 rotatable bonds, 2 hydrogen bond donors, and 15 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-[1-[2-hydroxy-2-(4-nitrophenoxy)ethyl]-2-oxoimidazo[4,5-b]pyridin-3-yl]phenyl]propanoate is sourced from PubChem (CID 123506316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).