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

C29H33N3O5S — CID 135124175

IUPACmethyl 3-(4-cyano-2-methylphenyl)-3-[3-[[(4R)-4-ethyl-1,1-dihydroxy-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl]methyl]-4-methylphenyl]propanoate
SMILESCC[C@@H]1CN(Cc2cc(C(CC(=O)OC)c3ccc(C#N)cc3C)ccc2C)S(O)(O)c2cccnc2O1
InChIInChI=1S/C29H33N3O5S/c1-5-24-18-32(38(34,35)27-7-6-12-31-29(27)37-24)17-23-14-22(10-8-19(23)2)26(15-28(33)36-4)25-11-9-21(16-30)13-20(25)3/h6-14,24,26,34-35H,5,15,17-18H2,1-4H3/t24-,26?/m1/s1
InChIKeyAGYNQWZKULECSC-RMVMEJTISA-N
MW535.67 g/mol
LogP5.96
Rot. Bonds7

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

methyl 3-(4-cyano-2-methylphenyl)-3-[3-[[(4R)-4-ethyl-1,1-dihydroxy-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl]methyl]-4-methylphenyl]propanoate (PubChem CID 135124175) has the molecular formula C29H33N3O5S and a molecular weight of 535.67 g/mol. Its IUPAC name is methyl 3-(4-cyano-2-methylphenyl)-3-[3-[[(4R)-4-ethyl-1,1-dihydroxy-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl]methyl]-4-methylphenyl]propanoate.

Molecular Properties

Compound Namemethyl 3-(4-cyano-2-methylphenyl)-3-[3-[[(4R)-4-ethyl-1,1-dihydroxy-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl]methyl]-4-methylphenyl]propanoate
PubChem CID135124175
Molecular FormulaC29H33N3O5S
Molecular Weight535.67 g/mol
Exact Mass535.21
IUPAC Namemethyl 3-(4-cyano-2-methylphenyl)-3-[3-[[(4R)-4-ethyl-1,1-dihydroxy-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl]methyl]-4-methylphenyl]propanoate
SMILESCC[C@@H]1CN(Cc2cc(C(CC(=O)OC)c3ccc(C#N)cc3C)ccc2C)S(O)(O)c2cccnc2O1
InChIInChI=1S/C29H33N3O5S/c1-5-24-18-32(38(34,35)27-7-6-12-31-29(27)37-24)17-23-14-22(10-8-19(23)2)26(15-28(33)36-4)25-11-9-21(16-30)13-20(25)3/h6-14,24,26,34-35H,5,15,17-18H2,1-4H3/t24-,26?/m1/s1
InChIKeyAGYNQWZKULECSC-RMVMEJTISA-N
XLogP5.96
TPSA115.91 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.67
LogP ≤ 55.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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Related Compounds

US10144731, Example 81
CID 118170726
US10144731, Example 169
CID 118170785
US10144731, Example 230
CID 122653388
US10144731, Example 84
CID 122653429
3-[4-cyano-3-[(8-methyl-1-oxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,1'-cyclopropane]-2-yl)methyl]phenyl]-3-[2-imino-3-methyl-1-(2,2,2-trifluoroethanimidoyl)-4-pyridinyl]propanoic acid
CID 146413372
3-[3-[[(4R)-1,1-dihydroxy-4-methyl-3,4-dihydro-5,1lambda4,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-3-(5-methoxy-2-methyl-3-pyridinyl)propanoic acid
CID 118169816
3-[3-[(1,1-Dihydroxy-4-methyl-3,4-dihydro-5,1lambda4,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]-3-(5-methoxy-2-methyl-3-pyridinyl)propanoic acid
CID 118169817
3-[3-[(1,1-Dihydroxy-4-methyl-3,4-dihydro-5,1lambda4,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]-3-pyridin-2-ylpropanoic acid
CID 118170134
ethyl 3-(5-methoxy-2-methyl-3-pyridinyl)-3-[4-methyl-3-[[(4R)-4-methyl-1,1-dioxo-3,4-dihydro-5,1lambda6,2-benzoxathiazepin-2-yl]methyl]phenyl]propanoate
CID 118170190
ethyl 3-[3-[[(4R)-1,1-dihydroxy-4-methyl-3,4-dihydro-5,1lambda4,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-3-(5-methoxy-2-methyl-3-pyridinyl)propanoate
CID 118170191
Ethyl 3-[3-[(1,1-dihydroxy-4-methyl-3,4-dihydro-5,1lambda4,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]-3-(5-methoxy-2-methyl-3-pyridinyl)propanoate
CID 118170193
Methyl 3-[3-[(1,1-dihydroxy-3,4-dihydro-5,1lambda4,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]-3-pyridin-4-ylpropanoate
CID 118170369

Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-cyano-2-methylphenyl)-3-[3-[[(4R)-4-ethyl-1,1-dihydroxy-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl]methyl]-4-methylphenyl]propanoate?
The IUPAC name of methyl 3-(4-cyano-2-methylphenyl)-3-[3-[[(4R)-4-ethyl-1,1-dihydroxy-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl]methyl]-4-methylphenyl]propanoate (CID 135124175) is methyl 3-(4-cyano-2-methylphenyl)-3-[3-[[(4R)-4-ethyl-1,1-dihydroxy-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl]methyl]-4-methylphenyl]propanoate.
What is the SMILES notation for methyl 3-(4-cyano-2-methylphenyl)-3-[3-[[(4R)-4-ethyl-1,1-dihydroxy-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl]methyl]-4-methylphenyl]propanoate?
The canonical SMILES for methyl 3-(4-cyano-2-methylphenyl)-3-[3-[[(4R)-4-ethyl-1,1-dihydroxy-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl]methyl]-4-methylphenyl]propanoate is CC[C@@H]1CN(Cc2cc(C(CC(=O)OC)c3ccc(C#N)cc3C)ccc2C)S(O)(O)c2cccnc2O1.
What is the InChIKey of methyl 3-(4-cyano-2-methylphenyl)-3-[3-[[(4R)-4-ethyl-1,1-dihydroxy-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl]methyl]-4-methylphenyl]propanoate?
The InChIKey is AGYNQWZKULECSC-RMVMEJTISA-N. The full InChI is InChI=1S/C29H33N3O5S/c1-5-24-18-32(38(34,35)27-7-6-12-31-29(27)37-24)17-23-14-22(10-8-19(23)2)26(15-28(33)36-4)25-11-9-21(16-30)13-20(25)3/h6-14,24,26,34-35H,5,15,17-18H2,1-4H3/t24-,26?/m1/s1.
What are the key properties of methyl 3-(4-cyano-2-methylphenyl)-3-[3-[[(4R)-4-ethyl-1,1-dihydroxy-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl]methyl]-4-methylphenyl]propanoate?
methyl 3-(4-cyano-2-methylphenyl)-3-[3-[[(4R)-4-ethyl-1,1-dihydroxy-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl]methyl]-4-methylphenyl]propanoate has a molecular weight of 535.67 g/mol, XLogP of 5.96, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-cyano-2-methylphenyl)-3-[3-[[(4R)-4-ethyl-1,1-dihydroxy-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl]methyl]-4-methylphenyl]propanoate is sourced from PubChem (CID 135124175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).