(3S)-N-(2-chloropyrimidin-5-yl)-3-(1-ethyl-3,4-dimethyl-2H-benzotriazol-5-yl)-3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl]methyl]-4-methylphenyl]-2,2-dimethylpropanamide

C36H43ClN8O4S — CID 166852315

About (3S)-N-(2-chloropyrimidin-5-yl)-3-(1-ethyl-3,4-dimethyl-2H-benzotriazol-5-yl)-3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl]methyl]-4-methylphenyl]-2,2-dimethylpropanamide

(3S)-N-(2-chloropyrimidin-5-yl)-3-(1-ethyl-3,4-dimethyl-2H-benzotriazol-5-yl)-3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl]methyl]-4-methylphenyl]-2,2-dimethylpropanamide (PubChem CID 166852315) has the molecular formula C36H43ClN8O4S and a molecular weight of 719.31 g/mol. Its IUPAC name is (3S)-N-(2-chloropyrimidin-5-yl)-3-(1-ethyl-3,4-dimethyl-2H-benzotriazol-5-yl)-3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl]methyl]-4-methylphenyl]-2,2-dimethylpropanamide.

Molecular Properties

• Compound Name: (3S)-N-(2-chloropyrimidin-5-yl)-3-(1-ethyl-3,4-dimethyl-2H-benzotriazol-5-yl)-3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl]methyl]-4-methylphenyl]-2,2-dimethylpropanamide
• PubChem CID: 166852315
• Molecular Formula: C36H43ClN8O4S
• Molecular Weight: 719.31 g/mol
• Exact Mass: 718.28
• IUPAC Name: (3S)-N-(2-chloropyrimidin-5-yl)-3-(1-ethyl-3,4-dimethyl-2H-benzotriazol-5-yl)-3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl]methyl]-4-methylphenyl]-2,2-dimethylpropanamide
• SMILES: CC[C@@H]1CN(Cc2cc([C@@H](c3ccc4c(c3C)N(C)NN4CC)C(C)(C)C(=O)Nc3cnc(Cl)nc3)ccc2C)S(=O)(=O)c2cccnc2O1
• InChI: InChI=1S/C36H43ClN8O4S/c1-8-27-21-44(50(47,48)30-11-10-16-38-33(30)49-27)20-25-17-24(13-12-22(25)3)31(36(5,6)34(46)41-26-18-39-35(37)40-19-26)28-14-15-29-32(23(28)4)43(7)42-45(29)9-2/h10-19,27,31,42H,8-9,20-21H2,1-7H3,(H,41,46)/t27-,31+/m1/s1
• InChIKey: PVXWJJGFXQREER-JOMNFKBKSA-N
• XLogP: 6.00
• TPSA: 132.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	719.31
LogP ≤ 5	6.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (3S)-N-(2-chloropyrimidin-5-yl)-3-(1-ethyl-3,4-dimethyl-2H-benzotriazol-5-yl)-3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl]methyl]-4-methylphenyl]-2,2-dimethylpropanamide?

The IUPAC name of (3S)-N-(2-chloropyrimidin-5-yl)-3-(1-ethyl-3,4-dimethyl-2H-benzotriazol-5-yl)-3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl]methyl]-4-methylphenyl]-2,2-dimethylpropanamide (CID 166852315) is (3S)-N-(2-chloropyrimidin-5-yl)-3-(1-ethyl-3,4-dimethyl-2H-benzotriazol-5-yl)-3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl]methyl]-4-methylphenyl]-2,2-dimethylpropanamide.

What is the SMILES notation for (3S)-N-(2-chloropyrimidin-5-yl)-3-(1-ethyl-3,4-dimethyl-2H-benzotriazol-5-yl)-3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl]methyl]-4-methylphenyl]-2,2-dimethylpropanamide?

The canonical SMILES for (3S)-N-(2-chloropyrimidin-5-yl)-3-(1-ethyl-3,4-dimethyl-2H-benzotriazol-5-yl)-3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl]methyl]-4-methylphenyl]-2,2-dimethylpropanamide is CC[C@@H]1CN(Cc2cc([C@@H](c3ccc4c(c3C)N(C)NN4CC)C(C)(C)C(=O)Nc3cnc(Cl)nc3)ccc2C)S(=O)(=O)c2cccnc2O1.

What is the InChIKey of (3S)-N-(2-chloropyrimidin-5-yl)-3-(1-ethyl-3,4-dimethyl-2H-benzotriazol-5-yl)-3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl]methyl]-4-methylphenyl]-2,2-dimethylpropanamide?

The InChIKey is PVXWJJGFXQREER-JOMNFKBKSA-N. The full InChI is InChI=1S/C36H43ClN8O4S/c1-8-27-21-44(50(47,48)30-11-10-16-38-33(30)49-27)20-25-17-24(13-12-22(25)3)31(36(5,6)34(46)41-26-18-39-35(37)40-19-26)28-14-15-29-32(23(28)4)43(7)42-45(29)9-2/h10-19,27,31,42H,8-9,20-21H2,1-7H3,(H,41,46)/t27-,31+/m1/s1.

What are the key properties of (3S)-N-(2-chloropyrimidin-5-yl)-3-(1-ethyl-3,4-dimethyl-2H-benzotriazol-5-yl)-3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl]methyl]-4-methylphenyl]-2,2-dimethylpropanamide?

(3S)-N-(2-chloropyrimidin-5-yl)-3-(1-ethyl-3,4-dimethyl-2H-benzotriazol-5-yl)-3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl]methyl]-4-methylphenyl]-2,2-dimethylpropanamide has a molecular weight of 719.31 g/mol, XLogP of 6.00, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-N-(2-chloropyrimidin-5-yl)-3-(1-ethyl-3,4-dimethyl-2H-benzotriazol-5-yl)-3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl]methyl]-4-methylphenyl]-2,2-dimethylpropanamide is sourced from PubChem (CID 166852315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).