2-(azetidin-1-yl)-N-[(1S)-1-[3-[(4-ethyl-1,1-dihydroxy-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]-1-(1-ethyl-4-methylbenzotriazol-5-yl)-2-methylpropan-2-yl]pyrimidine-5-carboxamide

C39H48N8O4S — CID 135123860

About 2-(azetidin-1-yl)-N-[(1S)-1-[3-[(4-ethyl-1,1-dihydroxy-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]-1-(1-ethyl-4-methylbenzotriazol-5-yl)-2-methylpropan-2-yl]pyrimidine-5-carboxamide

2-(azetidin-1-yl)-N-[(1S)-1-[3-[(4-ethyl-1,1-dihydroxy-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]-1-(1-ethyl-4-methylbenzotriazol-5-yl)-2-methylpropan-2-yl]pyrimidine-5-carboxamide (PubChem CID 135123860) has the molecular formula C39H48N8O4S and a molecular weight of 724.93 g/mol. Its IUPAC name is 2-(azetidin-1-yl)-N-[(1S)-1-[3-[(4-ethyl-1,1-dihydroxy-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]-1-(1-ethyl-4-methylbenzotriazol-5-yl)-2-methylpropan-2-yl]pyrimidine-5-carboxamide.

Molecular Properties

• Compound Name: 2-(azetidin-1-yl)-N-[(1S)-1-[3-[(4-ethyl-1,1-dihydroxy-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]-1-(1-ethyl-4-methylbenzotriazol-5-yl)-2-methylpropan-2-yl]pyrimidine-5-carboxamide
• PubChem CID: 135123860
• Molecular Formula: C39H48N8O4S
• Molecular Weight: 724.93 g/mol
• Exact Mass: 724.35
• IUPAC Name: 2-(azetidin-1-yl)-N-[(1S)-1-[3-[(4-ethyl-1,1-dihydroxy-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]-1-(1-ethyl-4-methylbenzotriazol-5-yl)-2-methylpropan-2-yl]pyrimidine-5-carboxamide
• SMILES: CCC1CN(Cc2cc([C@@H](c3ccc4c(nnn4CC)c3C)C(C)(C)NC(=O)c3cnc(N4CCC4)nc3)ccc2C)S(O)(O)c2ccccc2O1
• InChI: InChI=1S/C39H48N8O4S/c1-7-30-24-46(52(49,50)34-13-10-9-12-33(34)51-30)23-28-20-27(15-14-25(28)3)35(31-16-17-32-36(26(31)4)43-44-47(32)8-2)39(5,6)42-37(48)29-21-40-38(41-22-29)45-18-11-19-45/h9-10,12-17,20-22,30,35,49-50H,7-8,11,18-19,23-24H2,1-6H3,(H,42,48)/t30?,35-/m0/s1
• InChIKey: OOPLFLFDDKHYQL-YBQHVXFOSA-N
• XLogP: 7.11
• TPSA: 141.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	724.93
LogP ≤ 5	7.11
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 2-(azetidin-1-yl)-N-[(1S)-1-[3-[(4-ethyl-1,1-dihydroxy-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]-1-(1-ethyl-4-methylbenzotriazol-5-yl)-2-methylpropan-2-yl]pyrimidine-5-carboxamide?

The IUPAC name of 2-(azetidin-1-yl)-N-[(1S)-1-[3-[(4-ethyl-1,1-dihydroxy-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]-1-(1-ethyl-4-methylbenzotriazol-5-yl)-2-methylpropan-2-yl]pyrimidine-5-carboxamide (CID 135123860) is 2-(azetidin-1-yl)-N-[(1S)-1-[3-[(4-ethyl-1,1-dihydroxy-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]-1-(1-ethyl-4-methylbenzotriazol-5-yl)-2-methylpropan-2-yl]pyrimidine-5-carboxamide.

What is the SMILES notation for 2-(azetidin-1-yl)-N-[(1S)-1-[3-[(4-ethyl-1,1-dihydroxy-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]-1-(1-ethyl-4-methylbenzotriazol-5-yl)-2-methylpropan-2-yl]pyrimidine-5-carboxamide?

The canonical SMILES for 2-(azetidin-1-yl)-N-[(1S)-1-[3-[(4-ethyl-1,1-dihydroxy-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]-1-(1-ethyl-4-methylbenzotriazol-5-yl)-2-methylpropan-2-yl]pyrimidine-5-carboxamide is CCC1CN(Cc2cc([C@@H](c3ccc4c(nnn4CC)c3C)C(C)(C)NC(=O)c3cnc(N4CCC4)nc3)ccc2C)S(O)(O)c2ccccc2O1.

What is the InChIKey of 2-(azetidin-1-yl)-N-[(1S)-1-[3-[(4-ethyl-1,1-dihydroxy-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]-1-(1-ethyl-4-methylbenzotriazol-5-yl)-2-methylpropan-2-yl]pyrimidine-5-carboxamide?

The InChIKey is OOPLFLFDDKHYQL-YBQHVXFOSA-N. The full InChI is InChI=1S/C39H48N8O4S/c1-7-30-24-46(52(49,50)34-13-10-9-12-33(34)51-30)23-28-20-27(15-14-25(28)3)35(31-16-17-32-36(26(31)4)43-44-47(32)8-2)39(5,6)42-37(48)29-21-40-38(41-22-29)45-18-11-19-45/h9-10,12-17,20-22,30,35,49-50H,7-8,11,18-19,23-24H2,1-6H3,(H,42,48)/t30?,35-/m0/s1.

What are the key properties of 2-(azetidin-1-yl)-N-[(1S)-1-[3-[(4-ethyl-1,1-dihydroxy-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]-1-(1-ethyl-4-methylbenzotriazol-5-yl)-2-methylpropan-2-yl]pyrimidine-5-carboxamide?

2-(azetidin-1-yl)-N-[(1S)-1-[3-[(4-ethyl-1,1-dihydroxy-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]-1-(1-ethyl-4-methylbenzotriazol-5-yl)-2-methylpropan-2-yl]pyrimidine-5-carboxamide has a molecular weight of 724.93 g/mol, XLogP of 7.11, 10 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(azetidin-1-yl)-N-[(1S)-1-[3-[(4-ethyl-1,1-dihydroxy-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]-1-(1-ethyl-4-methylbenzotriazol-5-yl)-2-methylpropan-2-yl]pyrimidine-5-carboxamide is sourced from PubChem (CID 135123860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).