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

C29H40N4O5S — CID 118170059

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

ethyl 3-[3-[[(4R)-1,1-dihydroxy-4-methyl-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-5-(1-propan-2-yltriazol-4-yl)pentanoate (PubChem CID 118170059) has the molecular formula C29H40N4O5S and a molecular weight of 556.73 g/mol. Its IUPAC name is ethyl 3-[3-[[(4R)-1,1-dihydroxy-4-methyl-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-5-(1-propan-2-yltriazol-4-yl)pentanoate.

Molecular Properties

• Compound Name: ethyl 3-[3-[[(4R)-1,1-dihydroxy-4-methyl-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-5-(1-propan-2-yltriazol-4-yl)pentanoate
• PubChem CID: 118170059
• Molecular Formula: C29H40N4O5S
• Molecular Weight: 556.73 g/mol
• Exact Mass: 556.27
• IUPAC Name: ethyl 3-[3-[[(4R)-1,1-dihydroxy-4-methyl-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-5-(1-propan-2-yltriazol-4-yl)pentanoate
• SMILES: CCOC(=O)CC(CCc1cn(C(C)C)nn1)c1ccc(C)c(CN2C[C@@H](C)Oc3ccccc3S2(O)O)c1
• InChI: InChI=1S/C29H40N4O5S/c1-6-37-29(34)16-24(13-14-26-19-33(20(2)3)31-30-26)23-12-11-21(4)25(15-23)18-32-17-22(5)38-27-9-7-8-10-28(27)39(32,35)36/h7-12,15,19-20,22,24,35-36H,6,13-14,16-18H2,1-5H3/t22-,24?/m1/s1
• InChIKey: AENBWMTUKCLTTB-LETIRJCYSA-N
• XLogP: 6.14
• TPSA: 109.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.73
LogP ≤ 5	6.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of ethyl 3-[3-[[(4R)-1,1-dihydroxy-4-methyl-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-5-(1-propan-2-yltriazol-4-yl)pentanoate (CID 118170059) is ethyl 3-[3-[[(4R)-1,1-dihydroxy-4-methyl-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-5-(1-propan-2-yltriazol-4-yl)pentanoate.

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

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

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

The InChIKey is AENBWMTUKCLTTB-LETIRJCYSA-N. The full InChI is InChI=1S/C29H40N4O5S/c1-6-37-29(34)16-24(13-14-26-19-33(20(2)3)31-30-26)23-12-11-21(4)25(15-23)18-32-17-22(5)38-27-9-7-8-10-28(27)39(32,35)36/h7-12,15,19-20,22,24,35-36H,6,13-14,16-18H2,1-5H3/t22-,24?/m1/s1.

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

ethyl 3-[3-[[(4R)-1,1-dihydroxy-4-methyl-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-5-(1-propan-2-yltriazol-4-yl)pentanoate has a molecular weight of 556.73 g/mol, XLogP of 6.14, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[3-[[(4R)-1,1-dihydroxy-4-methyl-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-5-(1-propan-2-yltriazol-4-yl)pentanoate is sourced from PubChem (CID 118170059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).