ethyl 3-[3-[[(4R)-4-ethyl-1,1-dihydroxy-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-5-(1-ethyltriazol-4-yl)-2-methylpentanoate

C30H42N4O5S — CID 118169881

About ethyl 3-[3-[[(4R)-4-ethyl-1,1-dihydroxy-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-5-(1-ethyltriazol-4-yl)-2-methylpentanoate

ethyl 3-[3-[[(4R)-4-ethyl-1,1-dihydroxy-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-5-(1-ethyltriazol-4-yl)-2-methylpentanoate (PubChem CID 118169881) has the molecular formula C30H42N4O5S and a molecular weight of 570.76 g/mol. Its IUPAC name is ethyl 3-[3-[[(4R)-4-ethyl-1,1-dihydroxy-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-5-(1-ethyltriazol-4-yl)-2-methylpentanoate.

Molecular Properties

• Compound Name: ethyl 3-[3-[[(4R)-4-ethyl-1,1-dihydroxy-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-5-(1-ethyltriazol-4-yl)-2-methylpentanoate
• PubChem CID: 118169881
• Molecular Formula: C30H42N4O5S
• Molecular Weight: 570.76 g/mol
• Exact Mass: 570.29
• IUPAC Name: ethyl 3-[3-[[(4R)-4-ethyl-1,1-dihydroxy-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-5-(1-ethyltriazol-4-yl)-2-methylpentanoate
• SMILES: CCOC(=O)C(C)C(CCc1cn(CC)nn1)c1ccc(C)c(CN2C[C@@H](CC)Oc3ccccc3S2(O)O)c1
• InChI: InChI=1S/C30H42N4O5S/c1-6-26-20-34(40(36,37)29-12-10-9-11-28(29)39-26)18-24-17-23(14-13-21(24)4)27(22(5)30(35)38-8-3)16-15-25-19-33(7-2)32-31-25/h9-14,17,19,22,26-27,36-37H,6-8,15-16,18,20H2,1-5H3/t22?,26-,27?/m1/s1
• InChIKey: SQFXNQDQBZXGNK-MVXOQVLLSA-N
• XLogP: 6.22
• TPSA: 109.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.76
LogP ≤ 5	6.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[3-[[(4R)-4-ethyl-1,1-dihydroxy-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-5-(1-ethyltriazol-4-yl)-2-methylpentanoate?

The IUPAC name of ethyl 3-[3-[[(4R)-4-ethyl-1,1-dihydroxy-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-5-(1-ethyltriazol-4-yl)-2-methylpentanoate (CID 118169881) is ethyl 3-[3-[[(4R)-4-ethyl-1,1-dihydroxy-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-5-(1-ethyltriazol-4-yl)-2-methylpentanoate.

What is the SMILES notation for ethyl 3-[3-[[(4R)-4-ethyl-1,1-dihydroxy-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-5-(1-ethyltriazol-4-yl)-2-methylpentanoate?

The canonical SMILES for ethyl 3-[3-[[(4R)-4-ethyl-1,1-dihydroxy-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-5-(1-ethyltriazol-4-yl)-2-methylpentanoate is CCOC(=O)C(C)C(CCc1cn(CC)nn1)c1ccc(C)c(CN2C[C@@H](CC)Oc3ccccc3S2(O)O)c1.

What is the InChIKey of ethyl 3-[3-[[(4R)-4-ethyl-1,1-dihydroxy-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-5-(1-ethyltriazol-4-yl)-2-methylpentanoate?

The InChIKey is SQFXNQDQBZXGNK-MVXOQVLLSA-N. The full InChI is InChI=1S/C30H42N4O5S/c1-6-26-20-34(40(36,37)29-12-10-9-11-28(29)39-26)18-24-17-23(14-13-21(24)4)27(22(5)30(35)38-8-3)16-15-25-19-33(7-2)32-31-25/h9-14,17,19,22,26-27,36-37H,6-8,15-16,18,20H2,1-5H3/t22?,26-,27?/m1/s1.

What are the key properties of ethyl 3-[3-[[(4R)-4-ethyl-1,1-dihydroxy-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-5-(1-ethyltriazol-4-yl)-2-methylpentanoate?

ethyl 3-[3-[[(4R)-4-ethyl-1,1-dihydroxy-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-5-(1-ethyltriazol-4-yl)-2-methylpentanoate has a molecular weight of 570.76 g/mol, XLogP of 6.22, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[3-[[(4R)-4-ethyl-1,1-dihydroxy-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-5-(1-ethyltriazol-4-yl)-2-methylpentanoate is sourced from PubChem (CID 118169881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).