4-[(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-(3-methoxypropoxy)pyrimidine-5-carboxamide

C40H49N7O6S — CID 153447240

About 4-[(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-(3-methoxypropoxy)pyrimidine-5-carboxamide

4-[(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-(3-methoxypropoxy)pyrimidine-5-carboxamide (PubChem CID 153447240) has the molecular formula C40H49N7O6S and a molecular weight of 755.94 g/mol. Its IUPAC name is 4-[(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-(3-methoxypropoxy)pyrimidine-5-carboxamide.

Molecular Properties

• Compound Name: 4-[(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-(3-methoxypropoxy)pyrimidine-5-carboxamide
• PubChem CID: 153447240
• Molecular Formula: C40H49N7O6S
• Molecular Weight: 755.94 g/mol
• Exact Mass: 755.35
• IUPAC Name: 4-[(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-(3-methoxypropoxy)pyrimidine-5-carboxamide
• SMILES: CC[C@@H]1CN(Cc2cc([C@@H](c3ccc4c(nnn4CC)c3C)C(C)(C)c3nc(OCCCOC)ncc3C(N)=O)ccc2C)S(=O)(=O)c2ccccc2O1
• InChI: InChI=1S/C40H49N7O6S/c1-8-29-24-46(54(49,50)34-14-11-10-13-33(34)53-29)23-28-21-27(16-15-25(28)3)35(30-17-18-32-36(26(30)4)44-45-47(32)9-2)40(5,6)37-31(38(41)48)22-42-39(43-37)52-20-12-19-51-7/h10-11,13-18,21-22,29,35H,8-9,12,19-20,23-24H2,1-7H3,(H2,41,48)/t29-,35+/m1/s1
• InChIKey: QGHORPQNOKTSQW-UYHPJTEGSA-N
• XLogP: 5.84
• TPSA: 164.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	755.94
LogP ≤ 5	5.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[(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-(3-methoxypropoxy)pyrimidine-5-carboxamide?

The IUPAC name of 4-[(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-(3-methoxypropoxy)pyrimidine-5-carboxamide (CID 153447240) is 4-[(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-(3-methoxypropoxy)pyrimidine-5-carboxamide.

What is the SMILES notation for 4-[(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-(3-methoxypropoxy)pyrimidine-5-carboxamide?

The canonical SMILES for 4-[(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-(3-methoxypropoxy)pyrimidine-5-carboxamide is CC[C@@H]1CN(Cc2cc([C@@H](c3ccc4c(nnn4CC)c3C)C(C)(C)c3nc(OCCCOC)ncc3C(N)=O)ccc2C)S(=O)(=O)c2ccccc2O1.

What is the InChIKey of 4-[(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-(3-methoxypropoxy)pyrimidine-5-carboxamide?

The InChIKey is QGHORPQNOKTSQW-UYHPJTEGSA-N. The full InChI is InChI=1S/C40H49N7O6S/c1-8-29-24-46(54(49,50)34-14-11-10-13-33(34)53-29)23-28-21-27(16-15-25(28)3)35(30-17-18-32-36(26(30)4)44-45-47(32)9-2)40(5,6)37-31(38(41)48)22-42-39(43-37)52-20-12-19-51-7/h10-11,13-18,21-22,29,35H,8-9,12,19-20,23-24H2,1-7H3,(H2,41,48)/t29-,35+/m1/s1.

What are the key properties of 4-[(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-(3-methoxypropoxy)pyrimidine-5-carboxamide?

4-[(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-(3-methoxypropoxy)pyrimidine-5-carboxamide has a molecular weight of 755.94 g/mol, XLogP of 5.84, 14 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(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-(3-methoxypropoxy)pyrimidine-5-carboxamide is sourced from PubChem (CID 153447240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).