[5-[[(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]carbamoyl]pyrimidin-2-yl]methanesulfinate

C37H42N7O6S2- — CID 146220325

About [5-[[(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]carbamoyl]pyrimidin-2-yl]methanesulfinate

[5-[[(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]carbamoyl]pyrimidin-2-yl]methanesulfinate (PubChem CID 146220325) has the molecular formula C37H42N7O6S2- and a molecular weight of 744.92 g/mol. Its IUPAC name is [5-[[(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]carbamoyl]pyrimidin-2-yl]methanesulfinate.

Molecular Properties

• Compound Name: [5-[[(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]carbamoyl]pyrimidin-2-yl]methanesulfinate
• PubChem CID: 146220325
• Molecular Formula: C37H42N7O6S2-
• Molecular Weight: 744.92 g/mol
• Exact Mass: 744.26
• IUPAC Name: [5-[[(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]carbamoyl]pyrimidin-2-yl]methanesulfinate
• SMILES: CC[C@@H]1CN(Cc2cc([C@@H](c3ccc4c(nnn4CC)c3C)C(C)(C)NC(=O)c3cnc(CS(=O)[O-])nc3)ccc2C)S(=O)(=O)c2ccccc2O1
• InChI: InChI=1S/C37H43N7O6S2/c1-7-28-21-43(52(48,49)32-12-10-9-11-31(32)50-28)20-26-17-25(14-13-23(26)3)34(29-15-16-30-35(24(29)4)41-42-44(30)8-2)37(5,6)40-36(45)27-18-38-33(39-19-27)22-51(46)47/h9-19,28,34H,7-8,20-22H2,1-6H3,(H,40,45)(H,46,47)/p-1/t28-,34+/m1/s1
• InChIKey: BNLQRGWPKODORS-MYVCOICNSA-M
• XLogP: 4.94
• TPSA: 172.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	744.92
LogP ≤ 5	4.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [5-[[(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]carbamoyl]pyrimidin-2-yl]methanesulfinate?

The IUPAC name of [5-[[(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]carbamoyl]pyrimidin-2-yl]methanesulfinate (CID 146220325) is [5-[[(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]carbamoyl]pyrimidin-2-yl]methanesulfinate.

What is the SMILES notation for [5-[[(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]carbamoyl]pyrimidin-2-yl]methanesulfinate?

The canonical SMILES for [5-[[(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]carbamoyl]pyrimidin-2-yl]methanesulfinate is CC[C@@H]1CN(Cc2cc([C@@H](c3ccc4c(nnn4CC)c3C)C(C)(C)NC(=O)c3cnc(CS(=O)[O-])nc3)ccc2C)S(=O)(=O)c2ccccc2O1.

What is the InChIKey of [5-[[(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]carbamoyl]pyrimidin-2-yl]methanesulfinate?

The InChIKey is BNLQRGWPKODORS-MYVCOICNSA-M. The full InChI is InChI=1S/C37H43N7O6S2/c1-7-28-21-43(52(48,49)32-12-10-9-11-31(32)50-28)20-26-17-25(14-13-23(26)3)34(29-15-16-30-35(24(29)4)41-42-44(30)8-2)37(5,6)40-36(45)27-18-38-33(39-19-27)22-51(46)47/h9-19,28,34H,7-8,20-22H2,1-6H3,(H,40,45)(H,46,47)/p-1/t28-,34+/m1/s1.

What are the key properties of [5-[[(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]carbamoyl]pyrimidin-2-yl]methanesulfinate?

[5-[[(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]carbamoyl]pyrimidin-2-yl]methanesulfinate has a molecular weight of 744.92 g/mol, XLogP of 4.94, 11 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[[(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]carbamoyl]pyrimidin-2-yl]methanesulfinate is sourced from PubChem (CID 146220325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).