3-(carboxymethoxy)-4-chloro-5-[3-[[(4S)-2,2-dimethyl-1-[[3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidine-3-carbonyl]amino]phenyl]methylsulfonyl]piperidin-4-yl]amino]phenyl]thiophene-2-carboxylic acid

C36H43ClN4O10S2 — CID 175862052

About 3-(carboxymethoxy)-4-chloro-5-[3-[[(4S)-2,2-dimethyl-1-[[3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidine-3-carbonyl]amino]phenyl]methylsulfonyl]piperidin-4-yl]amino]phenyl]thiophene-2-carboxylic acid

3-(carboxymethoxy)-4-chloro-5-[3-[[(4S)-2,2-dimethyl-1-[[3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidine-3-carbonyl]amino]phenyl]methylsulfonyl]piperidin-4-yl]amino]phenyl]thiophene-2-carboxylic acid (PubChem CID 175862052) has the molecular formula C36H43ClN4O10S2 and a molecular weight of 791.34 g/mol. Its IUPAC name is 3-(carboxymethoxy)-4-chloro-5-[3-[[(4S)-2,2-dimethyl-1-[[3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidine-3-carbonyl]amino]phenyl]methylsulfonyl]piperidin-4-yl]amino]phenyl]thiophene-2-carboxylic acid.

Molecular Properties

• Compound Name: 3-(carboxymethoxy)-4-chloro-5-[3-[[(4S)-2,2-dimethyl-1-[[3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidine-3-carbonyl]amino]phenyl]methylsulfonyl]piperidin-4-yl]amino]phenyl]thiophene-2-carboxylic acid
• PubChem CID: 175862052
• Molecular Formula: C36H43ClN4O10S2
• Molecular Weight: 791.34 g/mol
• Exact Mass: 790.21
• IUPAC Name: 3-(carboxymethoxy)-4-chloro-5-[3-[[(4S)-2,2-dimethyl-1-[[3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidine-3-carbonyl]amino]phenyl]methylsulfonyl]piperidin-4-yl]amino]phenyl]thiophene-2-carboxylic acid
• SMILES: CC(C)(C)OC(=O)N1CC(C(=O)Nc2cccc(CS(=O)(=O)N3CC[C@H](Nc4cccc(-c5sc(C(=O)O)c(OCC(=O)O)c5Cl)c4)CC3(C)C)c2)C1
• InChI: InChI=1S/C36H43ClN4O10S2/c1-35(2,3)51-34(47)40-17-23(18-40)32(44)39-24-10-6-8-21(14-24)20-53(48,49)41-13-12-26(16-36(41,4)5)38-25-11-7-9-22(15-25)30-28(37)29(50-19-27(42)43)31(52-30)33(45)46/h6-11,14-15,23,26,38H,12-13,16-20H2,1-5H3,(H,39,44)(H,42,43)(H,45,46)/t26-/m0/s1
• InChIKey: JFJLUZJKFKXDGN-SANMLTNESA-N
• XLogP: 6.22
• TPSA: 191.88 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	791.34
LogP ≤ 5	6.22
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 3-(carboxymethoxy)-4-chloro-5-[3-[[(4S)-2,2-dimethyl-1-[[3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidine-3-carbonyl]amino]phenyl]methylsulfonyl]piperidin-4-yl]amino]phenyl]thiophene-2-carboxylic acid?

The IUPAC name of 3-(carboxymethoxy)-4-chloro-5-[3-[[(4S)-2,2-dimethyl-1-[[3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidine-3-carbonyl]amino]phenyl]methylsulfonyl]piperidin-4-yl]amino]phenyl]thiophene-2-carboxylic acid (CID 175862052) is 3-(carboxymethoxy)-4-chloro-5-[3-[[(4S)-2,2-dimethyl-1-[[3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidine-3-carbonyl]amino]phenyl]methylsulfonyl]piperidin-4-yl]amino]phenyl]thiophene-2-carboxylic acid.

What is the SMILES notation for 3-(carboxymethoxy)-4-chloro-5-[3-[[(4S)-2,2-dimethyl-1-[[3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidine-3-carbonyl]amino]phenyl]methylsulfonyl]piperidin-4-yl]amino]phenyl]thiophene-2-carboxylic acid?

The canonical SMILES for 3-(carboxymethoxy)-4-chloro-5-[3-[[(4S)-2,2-dimethyl-1-[[3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidine-3-carbonyl]amino]phenyl]methylsulfonyl]piperidin-4-yl]amino]phenyl]thiophene-2-carboxylic acid is CC(C)(C)OC(=O)N1CC(C(=O)Nc2cccc(CS(=O)(=O)N3CC[C@H](Nc4cccc(-c5sc(C(=O)O)c(OCC(=O)O)c5Cl)c4)CC3(C)C)c2)C1.

What is the InChIKey of 3-(carboxymethoxy)-4-chloro-5-[3-[[(4S)-2,2-dimethyl-1-[[3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidine-3-carbonyl]amino]phenyl]methylsulfonyl]piperidin-4-yl]amino]phenyl]thiophene-2-carboxylic acid?

The InChIKey is JFJLUZJKFKXDGN-SANMLTNESA-N. The full InChI is InChI=1S/C36H43ClN4O10S2/c1-35(2,3)51-34(47)40-17-23(18-40)32(44)39-24-10-6-8-21(14-24)20-53(48,49)41-13-12-26(16-36(41,4)5)38-25-11-7-9-22(15-25)30-28(37)29(50-19-27(42)43)31(52-30)33(45)46/h6-11,14-15,23,26,38H,12-13,16-20H2,1-5H3,(H,39,44)(H,42,43)(H,45,46)/t26-/m0/s1.

What are the key properties of 3-(carboxymethoxy)-4-chloro-5-[3-[[(4S)-2,2-dimethyl-1-[[3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidine-3-carbonyl]amino]phenyl]methylsulfonyl]piperidin-4-yl]amino]phenyl]thiophene-2-carboxylic acid?

3-(carboxymethoxy)-4-chloro-5-[3-[[(4S)-2,2-dimethyl-1-[[3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidine-3-carbonyl]amino]phenyl]methylsulfonyl]piperidin-4-yl]amino]phenyl]thiophene-2-carboxylic acid has a molecular weight of 791.34 g/mol, XLogP of 6.22, 12 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(carboxymethoxy)-4-chloro-5-[3-[[(4S)-2,2-dimethyl-1-[[3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidine-3-carbonyl]amino]phenyl]methylsulfonyl]piperidin-4-yl]amino]phenyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 175862052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).