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-methylsulfanylpyrimidine-5-carboxamide

C37H45N7O4S2 — CID 135124068

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-methylsulfanylpyrimidine-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-methylsulfanylpyrimidine-5-carboxamide (PubChem CID 135124068) has the molecular formula C37H45N7O4S2 and a molecular weight of 715.95 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-methylsulfanylpyrimidine-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-methylsulfanylpyrimidine-5-carboxamide
• PubChem CID: 135124068
• Molecular Formula: C37H45N7O4S2
• Molecular Weight: 715.95 g/mol
• Exact Mass: 715.30
• 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-methylsulfanylpyrimidine-5-carboxamide
• SMILES: CCC1CN(Cc2cc([C@@H](c3ccc4c(nnn4CC)c3C)C(C)(C)NC(=O)c3cnc(SC)nc3)ccc2C)S(O)(O)c2ccccc2O1
• InChI: InChI=1S/C37H45N7O4S2/c1-8-28-22-43(50(46,47)32-13-11-10-12-31(32)48-28)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(49-7)39-20-27/h10-20,28,33,46-47H,8-9,21-22H2,1-7H3,(H,40,45)/t28?,33-/m0/s1
• InChIKey: SIKURLOGVGPTNW-OVUYURIWSA-N
• XLogP: 7.62
• TPSA: 138.52 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	715.95
LogP ≤ 5	7.62
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-methylsulfanylpyrimidine-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-methylsulfanylpyrimidine-5-carboxamide (CID 135124068) 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-methylsulfanylpyrimidine-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-methylsulfanylpyrimidine-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-methylsulfanylpyrimidine-5-carboxamide is CCC1CN(Cc2cc([C@@H](c3ccc4c(nnn4CC)c3C)C(C)(C)NC(=O)c3cnc(SC)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-methylsulfanylpyrimidine-5-carboxamide?

The InChIKey is SIKURLOGVGPTNW-OVUYURIWSA-N. The full InChI is InChI=1S/C37H45N7O4S2/c1-8-28-22-43(50(46,47)32-13-11-10-12-31(32)48-28)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(49-7)39-20-27/h10-20,28,33,46-47H,8-9,21-22H2,1-7H3,(H,40,45)/t28?,33-/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-methylsulfanylpyrimidine-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-methylsulfanylpyrimidine-5-carboxamide has a molecular weight of 715.95 g/mol, XLogP of 7.62, 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-methylsulfanylpyrimidine-5-carboxamide is sourced from PubChem (CID 135124068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).