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]-2-pyrrolidin-1-ylpyrimidine-5-carboxamide

C40H50N8O4S — CID 135124217

About 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]-2-pyrrolidin-1-ylpyrimidine-5-carboxamide

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]-2-pyrrolidin-1-ylpyrimidine-5-carboxamide (PubChem CID 135124217) has the molecular formula C40H50N8O4S and a molecular weight of 738.96 g/mol. Its IUPAC name is 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]-2-pyrrolidin-1-ylpyrimidine-5-carboxamide.

Molecular Properties

• Compound Name: 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]-2-pyrrolidin-1-ylpyrimidine-5-carboxamide
• PubChem CID: 135124217
• Molecular Formula: C40H50N8O4S
• Molecular Weight: 738.96 g/mol
• Exact Mass: 738.37
• IUPAC Name: 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]-2-pyrrolidin-1-ylpyrimidine-5-carboxamide
• SMILES: CCC1CN(Cc2cc([C@@H](c3ccc4c(nnn4CC)c3C)C(C)(C)NC(=O)c3cnc(N4CCCC4)nc3)ccc2C)S(O)(O)c2ccccc2O1
• InChI: InChI=1S/C40H50N8O4S/c1-7-31-25-47(53(50,51)35-14-10-9-13-34(35)52-31)24-29-21-28(16-15-26(29)3)36(32-17-18-33-37(27(32)4)44-45-48(33)8-2)40(5,6)43-38(49)30-22-41-39(42-23-30)46-19-11-12-20-46/h9-10,13-18,21-23,31,36,50-51H,7-8,11-12,19-20,24-25H2,1-6H3,(H,43,49)/t31?,36-/m0/s1
• InChIKey: LTZQOEZCRPNIQA-TVQXPHSOSA-N
• XLogP: 7.50
• TPSA: 141.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	738.96
LogP ≤ 5	7.50
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 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]-2-pyrrolidin-1-ylpyrimidine-5-carboxamide?

The IUPAC name of 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]-2-pyrrolidin-1-ylpyrimidine-5-carboxamide (CID 135124217) is 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]-2-pyrrolidin-1-ylpyrimidine-5-carboxamide.

What is the SMILES notation for 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]-2-pyrrolidin-1-ylpyrimidine-5-carboxamide?

The canonical SMILES for 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]-2-pyrrolidin-1-ylpyrimidine-5-carboxamide is CCC1CN(Cc2cc([C@@H](c3ccc4c(nnn4CC)c3C)C(C)(C)NC(=O)c3cnc(N4CCCC4)nc3)ccc2C)S(O)(O)c2ccccc2O1.

What is the InChIKey of 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]-2-pyrrolidin-1-ylpyrimidine-5-carboxamide?

The InChIKey is LTZQOEZCRPNIQA-TVQXPHSOSA-N. The full InChI is InChI=1S/C40H50N8O4S/c1-7-31-25-47(53(50,51)35-14-10-9-13-34(35)52-31)24-29-21-28(16-15-26(29)3)36(32-17-18-33-37(27(32)4)44-45-48(33)8-2)40(5,6)43-38(49)30-22-41-39(42-23-30)46-19-11-12-20-46/h9-10,13-18,21-23,31,36,50-51H,7-8,11-12,19-20,24-25H2,1-6H3,(H,43,49)/t31?,36-/m0/s1.

What are the key properties of 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]-2-pyrrolidin-1-ylpyrimidine-5-carboxamide?

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]-2-pyrrolidin-1-ylpyrimidine-5-carboxamide has a molecular weight of 738.96 g/mol, XLogP of 7.50, 10 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 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]-2-pyrrolidin-1-ylpyrimidine-5-carboxamide is sourced from PubChem (CID 135124217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).