N-[(1S)-1-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-1-(1-ethyl-4-methylbenzotriazol-5-yl)-2-methylpropan-2-yl]-2-methylsulfonylpyrimidine-5-carboxamide

C37H43N7O6S2 — CID 135123787

About N-[(1S)-1-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-1-(1-ethyl-4-methylbenzotriazol-5-yl)-2-methylpropan-2-yl]-2-methylsulfonylpyrimidine-5-carboxamide

N-[(1S)-1-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-1-(1-ethyl-4-methylbenzotriazol-5-yl)-2-methylpropan-2-yl]-2-methylsulfonylpyrimidine-5-carboxamide (PubChem CID 135123787) has the molecular formula C37H43N7O6S2 and a molecular weight of 745.93 g/mol. Its IUPAC name is N-[(1S)-1-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-1-(1-ethyl-4-methylbenzotriazol-5-yl)-2-methylpropan-2-yl]-2-methylsulfonylpyrimidine-5-carboxamide.

Molecular Properties

• Compound Name: N-[(1S)-1-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-1-(1-ethyl-4-methylbenzotriazol-5-yl)-2-methylpropan-2-yl]-2-methylsulfonylpyrimidine-5-carboxamide
• PubChem CID: 135123787
• Molecular Formula: C37H43N7O6S2
• Molecular Weight: 745.93 g/mol
• Exact Mass: 745.27
• IUPAC Name: N-[(1S)-1-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-1-(1-ethyl-4-methylbenzotriazol-5-yl)-2-methylpropan-2-yl]-2-methylsulfonylpyrimidine-5-carboxamide
• SMILES: CC[C@@H]1CN(Cc2cc([C@@H](c3ccc4c(nnn4CC)c3C)C(C)(C)NC(=O)c3cnc(S(C)(=O)=O)nc3)ccc2C)S(=O)(=O)c2ccccc2O1
• InChI: InChI=1S/C37H43N7O6S2/c1-8-28-22-43(52(48,49)32-13-11-10-12-31(32)50-28)21-26-18-25(15-14-23(26)3)33(29-16-17-30-34(24(29)4)41-42-44(30)9-2)37(5,6)40-35(45)27-19-38-36(39-20-27)51(7,46)47/h10-20,28,33H,8-9,21-22H2,1-7H3,(H,40,45)/t28-,33+/m1/s1
• InChIKey: SVQKBTGTPYKBDI-YDYNHKSESA-N
• XLogP: 4.96
• TPSA: 166.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	745.93
LogP ≤ 5	4.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-1-(1-ethyl-4-methylbenzotriazol-5-yl)-2-methylpropan-2-yl]-2-methylsulfonylpyrimidine-5-carboxamide?

The IUPAC name of N-[(1S)-1-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-1-(1-ethyl-4-methylbenzotriazol-5-yl)-2-methylpropan-2-yl]-2-methylsulfonylpyrimidine-5-carboxamide (CID 135123787) is N-[(1S)-1-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-1-(1-ethyl-4-methylbenzotriazol-5-yl)-2-methylpropan-2-yl]-2-methylsulfonylpyrimidine-5-carboxamide.

What is the SMILES notation for N-[(1S)-1-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-1-(1-ethyl-4-methylbenzotriazol-5-yl)-2-methylpropan-2-yl]-2-methylsulfonylpyrimidine-5-carboxamide?

The canonical SMILES for N-[(1S)-1-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-1-(1-ethyl-4-methylbenzotriazol-5-yl)-2-methylpropan-2-yl]-2-methylsulfonylpyrimidine-5-carboxamide is CC[C@@H]1CN(Cc2cc([C@@H](c3ccc4c(nnn4CC)c3C)C(C)(C)NC(=O)c3cnc(S(C)(=O)=O)nc3)ccc2C)S(=O)(=O)c2ccccc2O1.

What is the InChIKey of N-[(1S)-1-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-1-(1-ethyl-4-methylbenzotriazol-5-yl)-2-methylpropan-2-yl]-2-methylsulfonylpyrimidine-5-carboxamide?

The InChIKey is SVQKBTGTPYKBDI-YDYNHKSESA-N. The full InChI is InChI=1S/C37H43N7O6S2/c1-8-28-22-43(52(48,49)32-13-11-10-12-31(32)50-28)21-26-18-25(15-14-23(26)3)33(29-16-17-30-34(24(29)4)41-42-44(30)9-2)37(5,6)40-35(45)27-19-38-36(39-20-27)51(7,46)47/h10-20,28,33H,8-9,21-22H2,1-7H3,(H,40,45)/t28-,33+/m1/s1.

What are the key properties of N-[(1S)-1-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-1-(1-ethyl-4-methylbenzotriazol-5-yl)-2-methylpropan-2-yl]-2-methylsulfonylpyrimidine-5-carboxamide?

N-[(1S)-1-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-1-(1-ethyl-4-methylbenzotriazol-5-yl)-2-methylpropan-2-yl]-2-methylsulfonylpyrimidine-5-carboxamide has a molecular weight of 745.93 g/mol, XLogP of 4.96, 10 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-1-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-1-(1-ethyl-4-methylbenzotriazol-5-yl)-2-methylpropan-2-yl]-2-methylsulfonylpyrimidine-5-carboxamide is sourced from PubChem (CID 135123787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).