methyl 1-[3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]phenyl]phenyl]-5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylate

C34H34N6O5S — CID 126754740

IUPACmethyl 1-[3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]phenyl]phenyl]-5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylate
SMILESCC[C@@H]1CN(Cc2cccc(-c3cccc(-n4ncc(C(=O)OC)c4[C@@H]4C[C@H]4c4cn(C)nn4)c3)c2)S(=O)(=O)c2ccccc2O1
InChIInChI=1S/C34H34N6O5S/c1-4-26-20-39(46(42,43)32-14-6-5-13-31(32)45-26)19-22-9-7-10-23(15-22)24-11-8-12-25(16-24)40-33(29(18-35-40)34(41)44-3)28-17-27(28)30-21-38(2)37-36-30/h5-16,18,21,26-28H,4,17,19-20H2,1-3H3/t26-,27-,28-/m1/s1
InChIKeyBGFQJQQTMGTPBS-JCYYIGJDSA-N
MW638.75 g/mol
LogP5.09
Rot. Bonds8

About methyl 1-[3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]phenyl]phenyl]-5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylate

methyl 1-[3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]phenyl]phenyl]-5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylate (PubChem CID 126754740) has the molecular formula C34H34N6O5S and a molecular weight of 638.75 g/mol. Its IUPAC name is methyl 1-[3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]phenyl]phenyl]-5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]phenyl]phenyl]-5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylate
PubChem CID126754740
Molecular FormulaC34H34N6O5S
Molecular Weight638.75 g/mol
Exact Mass638.23
IUPAC Namemethyl 1-[3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]phenyl]phenyl]-5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylate
SMILESCC[C@@H]1CN(Cc2cccc(-c3cccc(-n4ncc(C(=O)OC)c4[C@@H]4C[C@H]4c4cn(C)nn4)c3)c2)S(=O)(=O)c2ccccc2O1
InChIInChI=1S/C34H34N6O5S/c1-4-26-20-39(46(42,43)32-14-6-5-13-31(32)45-26)19-22-9-7-10-23(15-22)24-11-8-12-25(16-24)40-33(29(18-35-40)34(41)44-3)28-17-27(28)30-21-38(2)37-36-30/h5-16,18,21,26-28H,4,17,19-20H2,1-3H3/t26-,27-,28-/m1/s1
InChIKeyBGFQJQQTMGTPBS-JCYYIGJDSA-N
XLogP5.09
TPSA121.44 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.75
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze methyl 1-[3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]phenyl]phenyl]-5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 5-[(1R)-2-[(Z)-1-amino-2-[amino(methyl)amino]ethenyl]cyclopropyl]-1-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]phenyl]pyrazole-4-carboxylate
CID 135135849
ethyl 1-[3-[3-(chloromethyl)phenyl]phenyl]-5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylate;methyl 1-[3-[3-(chloromethyl)phenyl]phenyl]-5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylate
CID 158154832
methyl 1-[3-(chloromethyl)phenyl]-5-[2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylate
CID 135124275
1-[3-[3-[(4-ethyl-1,3,4,5-tetrahydro-2-benzazepin-2-yl)methyl]phenyl]phenyl]-5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylic acid
CID 126754790
ethyl 1-[3-(3-hydrazinylphenyl)phenyl]-5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylate
CID 139351705
[3-[4-methoxycarbonyl-5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazol-1-yl]phenyl]boronic acid;[3-[4-methoxycarbonyl-5-[(1S,2S)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazol-1-yl]phenyl]boronic acid
CID 162059619
1-[1-[3-[3-(hydroxymethyl)phenyl]phenyl]-5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazol-4-yl]pentan-1-one
CID 129024774
methyl 1-[3-[(3S)-3-(2-cyclohexylethyl)piperidin-1-yl]phenyl]-5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylate
CID 126749380
1-[3-[[(4S)-4-butyl-1,1-dioxo-8-(trifluoromethyl)-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl]methyl]phenyl]-5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylic acid
CID 146422547
ethyl 1-[3-[2-fluoro-3-(hydroxymethyl)phenyl]phenyl]-5-[(1S,2S)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylate
CID 129025326
methyl 1-(3-bromophenyl)-5-[(1R,2R)-2-(1-ethyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylate
CID 158106655
1-[3-[[(4S)-4-methyl-1,1-dioxo-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl]methyl]phenyl]-5-[2-(1-methylpyrazol-4-yl)cyclopropyl]pyrazole-4-carboxylic acid
CID 146422551

Frequently Asked Questions

What is the IUPAC name of methyl 1-[3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]phenyl]phenyl]-5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylate?
The IUPAC name of methyl 1-[3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]phenyl]phenyl]-5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylate (CID 126754740) is methyl 1-[3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]phenyl]phenyl]-5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylate.
What is the SMILES notation for methyl 1-[3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]phenyl]phenyl]-5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylate?
The canonical SMILES for methyl 1-[3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]phenyl]phenyl]-5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylate is CC[C@@H]1CN(Cc2cccc(-c3cccc(-n4ncc(C(=O)OC)c4[C@@H]4C[C@H]4c4cn(C)nn4)c3)c2)S(=O)(=O)c2ccccc2O1.
What is the InChIKey of methyl 1-[3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]phenyl]phenyl]-5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylate?
The InChIKey is BGFQJQQTMGTPBS-JCYYIGJDSA-N. The full InChI is InChI=1S/C34H34N6O5S/c1-4-26-20-39(46(42,43)32-14-6-5-13-31(32)45-26)19-22-9-7-10-23(15-22)24-11-8-12-25(16-24)40-33(29(18-35-40)34(41)44-3)28-17-27(28)30-21-38(2)37-36-30/h5-16,18,21,26-28H,4,17,19-20H2,1-3H3/t26-,27-,28-/m1/s1.
What are the key properties of methyl 1-[3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]phenyl]phenyl]-5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylate?
methyl 1-[3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]phenyl]phenyl]-5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylate has a molecular weight of 638.75 g/mol, XLogP of 5.09, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]phenyl]phenyl]-5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylate is sourced from PubChem (CID 126754740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).