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

C30H42N4O5S — CID 118170115

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

ethyl 3-[3-[[(4R)-4-ethyl-1,1-dihydroxy-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-5-(1-propyltriazol-4-yl)pentanoate (PubChem CID 118170115) 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-propyltriazol-4-yl)pentanoate.

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-propyltriazol-4-yl)pentanoate
• PubChem CID: 118170115
• 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-propyltriazol-4-yl)pentanoate
• SMILES: CCCn1cc(CCC(CC(=O)OCC)c2ccc(C)c(CN3C[C@@H](CC)Oc4ccccc4S3(O)O)c2)nn1
• InChI: InChI=1S/C30H42N4O5S/c1-5-16-33-20-26(31-32-33)15-14-24(18-30(35)38-7-3)23-13-12-22(4)25(17-23)19-34-21-27(6-2)39-28-10-8-9-11-29(28)40(34,36)37/h8-13,17,20,24,27,36-37H,5-7,14-16,18-19,21H2,1-4H3/t24?,27-/m1/s1
• InChIKey: OGEHRGBHNZFAAK-LFHRXCRSSA-N
• XLogP: 6.36
• TPSA: 109.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.76
LogP ≤ 5	6.36
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-propyltriazol-4-yl)pentanoate?

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-propyltriazol-4-yl)pentanoate (CID 118170115) is ethyl 3-[3-[[(4R)-4-ethyl-1,1-dihydroxy-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-5-(1-propyltriazol-4-yl)pentanoate.

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-propyltriazol-4-yl)pentanoate?

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-propyltriazol-4-yl)pentanoate is CCCn1cc(CCC(CC(=O)OCC)c2ccc(C)c(CN3C[C@@H](CC)Oc4ccccc4S3(O)O)c2)nn1.

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-propyltriazol-4-yl)pentanoate?

The InChIKey is OGEHRGBHNZFAAK-LFHRXCRSSA-N. The full InChI is InChI=1S/C30H42N4O5S/c1-5-16-33-20-26(31-32-33)15-14-24(18-30(35)38-7-3)23-13-12-22(4)25(17-23)19-34-21-27(6-2)39-28-10-8-9-11-29(28)40(34,36)37/h8-13,17,20,24,27,36-37H,5-7,14-16,18-19,21H2,1-4H3/t24?,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-propyltriazol-4-yl)pentanoate?

ethyl 3-[3-[[(4R)-4-ethyl-1,1-dihydroxy-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-5-(1-propyltriazol-4-yl)pentanoate has a molecular weight of 570.76 g/mol, XLogP of 6.36, 12 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-propyltriazol-4-yl)pentanoate is sourced from PubChem (CID 118170115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).