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

C26H30N4O5S — CID 118170278

IUPAC3-[4-methyl-3-[[(4R)-4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]phenyl]-3-[2-(1-methyltriazol-4-yl)cyclopropyl]propanoic acid
SMILESCc1ccc(C(CC(=O)O)C2CC2c2cn(C)nn2)cc1CN1C[C@@H](C)Oc2ccccc2S1(=O)=O
InChIInChI=1S/C26H30N4O5S/c1-16-8-9-18(20(12-26(31)32)21-11-22(21)23-15-29(3)28-27-23)10-19(16)14-30-13-17(2)35-24-6-4-5-7-25(24)36(30,33)34/h4-10,15,17,20-22H,11-14H2,1-3H3,(H,31,32)/t17-,20?,21?,22?/m1/s1
InChIKeyTWSWLFZHICHMLD-LAQKFSSHSA-N
MW510.62 g/mol
LogP3.46
Rot. Bonds7

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

3-[4-methyl-3-[[(4R)-4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]phenyl]-3-[2-(1-methyltriazol-4-yl)cyclopropyl]propanoic acid (PubChem CID 118170278) has the molecular formula C26H30N4O5S and a molecular weight of 510.62 g/mol. Its IUPAC name is 3-[4-methyl-3-[[(4R)-4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]phenyl]-3-[2-(1-methyltriazol-4-yl)cyclopropyl]propanoic acid.

Molecular Properties

Compound Name3-[4-methyl-3-[[(4R)-4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]phenyl]-3-[2-(1-methyltriazol-4-yl)cyclopropyl]propanoic acid
PubChem CID118170278
Molecular FormulaC26H30N4O5S
Molecular Weight510.62 g/mol
Exact Mass510.19
IUPAC Name3-[4-methyl-3-[[(4R)-4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]phenyl]-3-[2-(1-methyltriazol-4-yl)cyclopropyl]propanoic acid
SMILESCc1ccc(C(CC(=O)O)C2CC2c2cn(C)nn2)cc1CN1C[C@@H](C)Oc2ccccc2S1(=O)=O
InChIInChI=1S/C26H30N4O5S/c1-16-8-9-18(20(12-26(31)32)21-11-22(21)23-15-29(3)28-27-23)10-19(16)14-30-13-17(2)35-24-6-4-5-7-25(24)36(30,33)34/h4-10,15,17,20-22H,11-14H2,1-3H3,(H,31,32)/t17-,20?,21?,22?/m1/s1
InChIKeyTWSWLFZHICHMLD-LAQKFSSHSA-N
XLogP3.46
TPSA114.62 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.62
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Related Compounds

US10144731, Example 68
CID 118169891
US10144731, Example 211
CID 118170032
US10144731, Example 88
CID 118170198
US10144731, Example 200
CID 118170268
US10144731, Example 67
CID 118170350
US10144731, Example 147
CID 118170392
US10144731, Example 130
CID 118170597
US10144731, Example 197
CID 118170712
US10144731, Example 117
CID 118170742
US10947252, Example 151
CID 146372787
US10947252, Example 158
CID 146399642
US10144731, Example 11
CID 91810334

Frequently Asked Questions

What is the IUPAC name of 3-[4-methyl-3-[[(4R)-4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]phenyl]-3-[2-(1-methyltriazol-4-yl)cyclopropyl]propanoic acid?
The IUPAC name of 3-[4-methyl-3-[[(4R)-4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]phenyl]-3-[2-(1-methyltriazol-4-yl)cyclopropyl]propanoic acid (CID 118170278) is 3-[4-methyl-3-[[(4R)-4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]phenyl]-3-[2-(1-methyltriazol-4-yl)cyclopropyl]propanoic acid.
What is the SMILES notation for 3-[4-methyl-3-[[(4R)-4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]phenyl]-3-[2-(1-methyltriazol-4-yl)cyclopropyl]propanoic acid?
The canonical SMILES for 3-[4-methyl-3-[[(4R)-4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]phenyl]-3-[2-(1-methyltriazol-4-yl)cyclopropyl]propanoic acid is Cc1ccc(C(CC(=O)O)C2CC2c2cn(C)nn2)cc1CN1C[C@@H](C)Oc2ccccc2S1(=O)=O.
What is the InChIKey of 3-[4-methyl-3-[[(4R)-4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]phenyl]-3-[2-(1-methyltriazol-4-yl)cyclopropyl]propanoic acid?
The InChIKey is TWSWLFZHICHMLD-LAQKFSSHSA-N. The full InChI is InChI=1S/C26H30N4O5S/c1-16-8-9-18(20(12-26(31)32)21-11-22(21)23-15-29(3)28-27-23)10-19(16)14-30-13-17(2)35-24-6-4-5-7-25(24)36(30,33)34/h4-10,15,17,20-22H,11-14H2,1-3H3,(H,31,32)/t17-,20?,21?,22?/m1/s1.
What are the key properties of 3-[4-methyl-3-[[(4R)-4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]phenyl]-3-[2-(1-methyltriazol-4-yl)cyclopropyl]propanoic acid?
3-[4-methyl-3-[[(4R)-4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]phenyl]-3-[2-(1-methyltriazol-4-yl)cyclopropyl]propanoic acid has a molecular weight of 510.62 g/mol, XLogP of 3.46, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-methyl-3-[[(4R)-4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]phenyl]-3-[2-(1-methyltriazol-4-yl)cyclopropyl]propanoic acid is sourced from PubChem (CID 118170278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).