ethyl 3-[3-[(1,1-dihydroxy-4-methyl-3,4-dihydropyrido[3,2-b][1,4,5]oxathiazepin-2-yl)methyl]-4-methylphenyl]-5-(1-ethyltriazol-4-yl)pentanoate

C27H37N5O5S — CID 122653300

IUPACethyl 3-[3-[(1,1-dihydroxy-4-methyl-3,4-dihydropyrido[3,2-b][1,4,5]oxathiazepin-2-yl)methyl]-4-methylphenyl]-5-(1-ethyltriazol-4-yl)pentanoate
SMILESCCOC(=O)CC(CCc1cn(CC)nn1)c1ccc(C)c(CN2CC(C)Oc3cccnc3S2(O)O)c1
InChIInChI=1S/C27H37N5O5S/c1-5-31-18-24(29-30-31)12-11-22(15-26(33)36-6-2)21-10-9-19(3)23(14-21)17-32-16-20(4)37-25-8-7-13-28-27(25)38(32,34)35/h7-10,13-14,18,20,22,34-35H,5-6,11-12,15-17H2,1-4H3
InChIKeyXASXUJRBKNYISN-UHFFFAOYSA-N
MW543.69 g/mol
LogP4.98
Rot. Bonds10

About ethyl 3-[3-[(1,1-dihydroxy-4-methyl-3,4-dihydropyrido[3,2-b][1,4,5]oxathiazepin-2-yl)methyl]-4-methylphenyl]-5-(1-ethyltriazol-4-yl)pentanoate

ethyl 3-[3-[(1,1-dihydroxy-4-methyl-3,4-dihydropyrido[3,2-b][1,4,5]oxathiazepin-2-yl)methyl]-4-methylphenyl]-5-(1-ethyltriazol-4-yl)pentanoate (PubChem CID 122653300) has the molecular formula C27H37N5O5S and a molecular weight of 543.69 g/mol. Its IUPAC name is ethyl 3-[3-[(1,1-dihydroxy-4-methyl-3,4-dihydropyrido[3,2-b][1,4,5]oxathiazepin-2-yl)methyl]-4-methylphenyl]-5-(1-ethyltriazol-4-yl)pentanoate.

Molecular Properties

Compound Nameethyl 3-[3-[(1,1-dihydroxy-4-methyl-3,4-dihydropyrido[3,2-b][1,4,5]oxathiazepin-2-yl)methyl]-4-methylphenyl]-5-(1-ethyltriazol-4-yl)pentanoate
PubChem CID122653300
Molecular FormulaC27H37N5O5S
Molecular Weight543.69 g/mol
Exact Mass543.25
IUPAC Nameethyl 3-[3-[(1,1-dihydroxy-4-methyl-3,4-dihydropyrido[3,2-b][1,4,5]oxathiazepin-2-yl)methyl]-4-methylphenyl]-5-(1-ethyltriazol-4-yl)pentanoate
SMILESCCOC(=O)CC(CCc1cn(CC)nn1)c1ccc(C)c(CN2CC(C)Oc3cccnc3S2(O)O)c1
InChIInChI=1S/C27H37N5O5S/c1-5-31-18-24(29-30-31)12-11-22(15-26(33)36-6-2)21-10-9-19(3)23(14-21)17-32-16-20(4)37-25-8-7-13-28-27(25)38(32,34)35/h7-10,13-14,18,20,22,34-35H,5-6,11-12,15-17H2,1-4H3
InChIKeyXASXUJRBKNYISN-UHFFFAOYSA-N
XLogP4.98
TPSA122.83 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.69
LogP ≤ 54.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze ethyl 3-[3-[(1,1-dihydroxy-4-methyl-3,4-dihydropyrido[3,2-b][1,4,5]oxathiazepin-2-yl)methyl]-4-methylphenyl]-5-(1-ethyltriazol-4-yl)pentanoate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 5-(1-ethyltriazol-4-yl)-3-[4-methyl-3-[[(4R)-4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]phenyl]pentanoate
CID 118188866
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
5-(1-benzyltriazol-4-yl)-3-[3-[(1,1-dihydroxy-4-methyl-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]pentanoic acid
CID 122653496
3-[3-[(1,1-dihydroxy-4-methyl-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]-5-(1-ethylimidazol-4-yl)pentanoic acid
CID 122653309
3-[3-[(4-ethyl-1,1-dihydroxy-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]-5-(1-ethyltriazol-4-yl)pentan-1-ol
CID 118170864
3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-5-(1-ethyltriazol-4-yl)pentanoic acid
CID 159185911
3-[3-[(4-ethyl-1,1-dihydroxy-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]-5-(1-propyltriazol-4-yl)pentanoic acid
CID 122653226
3-[3-[(4-ethyl-1,1-dihydroxy-3,4-dihydropyrido[4,3-b][1,4,5]oxathiazepin-2-yl)methyl]-4-methylphenyl]-5-(1-propyltriazol-4-yl)pentanoic acid
CID 122653236
ethyl 3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydropyrido[4,3-b][1,4,5]oxathiazepin-2-yl]methyl]-4-(trifluoromethyl)phenyl]-5-(1-ethyltriazol-4-yl)pentanoate
CID 118170695
ethyl 3-(4-chloro-1-methylbenzotriazol-5-yl)-3-[3-[(1,1-dihydroxy-4-methyl-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]propanoate
CID 122653444
ethyl 3-[3-[(1,1-dihydroxy-4-methyl-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]-3-(7-methoxy-1,4-dimethylbenzotriazol-5-yl)propanoate
CID 122653353
ethyl 6-[benzyl(methyl)amino]-3-[4-methyl-3-[[(4S)-4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]phenyl]-6-oxohexanoate
CID 118169980

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[3-[(1,1-dihydroxy-4-methyl-3,4-dihydropyrido[3,2-b][1,4,5]oxathiazepin-2-yl)methyl]-4-methylphenyl]-5-(1-ethyltriazol-4-yl)pentanoate?
The IUPAC name of ethyl 3-[3-[(1,1-dihydroxy-4-methyl-3,4-dihydropyrido[3,2-b][1,4,5]oxathiazepin-2-yl)methyl]-4-methylphenyl]-5-(1-ethyltriazol-4-yl)pentanoate (CID 122653300) is ethyl 3-[3-[(1,1-dihydroxy-4-methyl-3,4-dihydropyrido[3,2-b][1,4,5]oxathiazepin-2-yl)methyl]-4-methylphenyl]-5-(1-ethyltriazol-4-yl)pentanoate.
What is the SMILES notation for ethyl 3-[3-[(1,1-dihydroxy-4-methyl-3,4-dihydropyrido[3,2-b][1,4,5]oxathiazepin-2-yl)methyl]-4-methylphenyl]-5-(1-ethyltriazol-4-yl)pentanoate?
The canonical SMILES for ethyl 3-[3-[(1,1-dihydroxy-4-methyl-3,4-dihydropyrido[3,2-b][1,4,5]oxathiazepin-2-yl)methyl]-4-methylphenyl]-5-(1-ethyltriazol-4-yl)pentanoate is CCOC(=O)CC(CCc1cn(CC)nn1)c1ccc(C)c(CN2CC(C)Oc3cccnc3S2(O)O)c1.
What is the InChIKey of ethyl 3-[3-[(1,1-dihydroxy-4-methyl-3,4-dihydropyrido[3,2-b][1,4,5]oxathiazepin-2-yl)methyl]-4-methylphenyl]-5-(1-ethyltriazol-4-yl)pentanoate?
The InChIKey is XASXUJRBKNYISN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37N5O5S/c1-5-31-18-24(29-30-31)12-11-22(15-26(33)36-6-2)21-10-9-19(3)23(14-21)17-32-16-20(4)37-25-8-7-13-28-27(25)38(32,34)35/h7-10,13-14,18,20,22,34-35H,5-6,11-12,15-17H2,1-4H3.
What are the key properties of ethyl 3-[3-[(1,1-dihydroxy-4-methyl-3,4-dihydropyrido[3,2-b][1,4,5]oxathiazepin-2-yl)methyl]-4-methylphenyl]-5-(1-ethyltriazol-4-yl)pentanoate?
ethyl 3-[3-[(1,1-dihydroxy-4-methyl-3,4-dihydropyrido[3,2-b][1,4,5]oxathiazepin-2-yl)methyl]-4-methylphenyl]-5-(1-ethyltriazol-4-yl)pentanoate has a molecular weight of 543.69 g/mol, XLogP of 4.98, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[3-[(1,1-dihydroxy-4-methyl-3,4-dihydropyrido[3,2-b][1,4,5]oxathiazepin-2-yl)methyl]-4-methylphenyl]-5-(1-ethyltriazol-4-yl)pentanoate is sourced from PubChem (CID 122653300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).