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

C27H37N5O5S — CID 118169914

IUPACethyl 3-[3-[[(4R)-1,1-dihydroxy-4-methyl-3,4-dihydropyrido[3,4-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(CN2C[C@@H](C)Oc3cnccc3S2(O)O)c1
InChIInChI=1S/C27H37N5O5S/c1-5-31-18-24(29-30-31)10-9-22(14-27(33)36-6-2)21-8-7-19(3)23(13-21)17-32-16-20(4)37-25-15-28-12-11-26(25)38(32,34)35/h7-8,11-13,15,18,20,22,34-35H,5-6,9-10,14,16-17H2,1-4H3/t20-,22?/m1/s1
InChIKeyKIANQNIAWCEXIG-PSDZMVHGSA-N
MW543.69 g/mol
LogP4.98
Rot. Bonds10

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

ethyl 3-[3-[[(4R)-1,1-dihydroxy-4-methyl-3,4-dihydropyrido[3,4-b][1,4,5]oxathiazepin-2-yl]methyl]-4-methylphenyl]-5-(1-ethyltriazol-4-yl)pentanoate (PubChem CID 118169914) has the molecular formula C27H37N5O5S and a molecular weight of 543.69 g/mol. Its IUPAC name is ethyl 3-[3-[[(4R)-1,1-dihydroxy-4-methyl-3,4-dihydropyrido[3,4-b][1,4,5]oxathiazepin-2-yl]methyl]-4-methylphenyl]-5-(1-ethyltriazol-4-yl)pentanoate.

Molecular Properties

Compound Nameethyl 3-[3-[[(4R)-1,1-dihydroxy-4-methyl-3,4-dihydropyrido[3,4-b][1,4,5]oxathiazepin-2-yl]methyl]-4-methylphenyl]-5-(1-ethyltriazol-4-yl)pentanoate
PubChem CID118169914
Molecular FormulaC27H37N5O5S
Molecular Weight543.69 g/mol
Exact Mass543.25
IUPAC Nameethyl 3-[3-[[(4R)-1,1-dihydroxy-4-methyl-3,4-dihydropyrido[3,4-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(CN2C[C@@H](C)Oc3cnccc3S2(O)O)c1
InChIInChI=1S/C27H37N5O5S/c1-5-31-18-24(29-30-31)10-9-22(14-27(33)36-6-2)21-8-7-19(3)23(13-21)17-32-16-20(4)37-25-15-28-12-11-26(25)38(32,34)35/h7-8,11-13,15,18,20,22,34-35H,5-6,9-10,14,16-17H2,1-4H3/t20-,22?/m1/s1
InChIKeyKIANQNIAWCEXIG-PSDZMVHGSA-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-[[(4R)-1,1-dihydroxy-4-methyl-3,4-dihydropyrido[3,4-b][1,4,5]oxathiazepin-2-yl]methyl]-4-methylphenyl]-5-(1-ethyltriazol-4-yl)pentanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[3-[[(4R)-1,1-dihydroxy-4-methyl-3,4-dihydropyrido[3,4-b][1,4,5]oxathiazepin-2-yl]methyl]-4-methylphenyl]-5-(1-ethyltriazol-4-yl)pentanoate?
The IUPAC name of ethyl 3-[3-[[(4R)-1,1-dihydroxy-4-methyl-3,4-dihydropyrido[3,4-b][1,4,5]oxathiazepin-2-yl]methyl]-4-methylphenyl]-5-(1-ethyltriazol-4-yl)pentanoate (CID 118169914) is ethyl 3-[3-[[(4R)-1,1-dihydroxy-4-methyl-3,4-dihydropyrido[3,4-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-[[(4R)-1,1-dihydroxy-4-methyl-3,4-dihydropyrido[3,4-b][1,4,5]oxathiazepin-2-yl]methyl]-4-methylphenyl]-5-(1-ethyltriazol-4-yl)pentanoate?
The canonical SMILES for ethyl 3-[3-[[(4R)-1,1-dihydroxy-4-methyl-3,4-dihydropyrido[3,4-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(CN2C[C@@H](C)Oc3cnccc3S2(O)O)c1.
What is the InChIKey of ethyl 3-[3-[[(4R)-1,1-dihydroxy-4-methyl-3,4-dihydropyrido[3,4-b][1,4,5]oxathiazepin-2-yl]methyl]-4-methylphenyl]-5-(1-ethyltriazol-4-yl)pentanoate?
The InChIKey is KIANQNIAWCEXIG-PSDZMVHGSA-N. The full InChI is InChI=1S/C27H37N5O5S/c1-5-31-18-24(29-30-31)10-9-22(14-27(33)36-6-2)21-8-7-19(3)23(13-21)17-32-16-20(4)37-25-15-28-12-11-26(25)38(32,34)35/h7-8,11-13,15,18,20,22,34-35H,5-6,9-10,14,16-17H2,1-4H3/t20-,22?/m1/s1.
What are the key properties of ethyl 3-[3-[[(4R)-1,1-dihydroxy-4-methyl-3,4-dihydropyrido[3,4-b][1,4,5]oxathiazepin-2-yl]methyl]-4-methylphenyl]-5-(1-ethyltriazol-4-yl)pentanoate?
ethyl 3-[3-[[(4R)-1,1-dihydroxy-4-methyl-3,4-dihydropyrido[3,4-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-[[(4R)-1,1-dihydroxy-4-methyl-3,4-dihydropyrido[3,4-b][1,4,5]oxathiazepin-2-yl]methyl]-4-methylphenyl]-5-(1-ethyltriazol-4-yl)pentanoate is sourced from PubChem (CID 118169914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).