3-[3-[[(4R)-1,1-dihydroxy-4-methyl-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-3-[2-(1-methyltriazol-4-yl)cyclopropyl]propanoic acid

C26H32N4O5S — CID 118170277

IUPAC3-[3-[[(4R)-1,1-dihydroxy-4-methyl-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-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/C26H32N4O5S/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/h4-10,15,17,20-22,33-34H,11-14H2,1-3H3,(H,31,32)/t17-,20?,21?,22?/m1/s1
InChIKeyWQCNWPSTQAKFHR-LAQKFSSHSA-N
MW512.63 g/mol
LogP4.79
Rot. Bonds7

About 3-[3-[[(4R)-1,1-dihydroxy-4-methyl-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-3-[2-(1-methyltriazol-4-yl)cyclopropyl]propanoic acid

3-[3-[[(4R)-1,1-dihydroxy-4-methyl-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-3-[2-(1-methyltriazol-4-yl)cyclopropyl]propanoic acid (PubChem CID 118170277) has the molecular formula C26H32N4O5S and a molecular weight of 512.63 g/mol. Its IUPAC name is 3-[3-[[(4R)-1,1-dihydroxy-4-methyl-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-3-[2-(1-methyltriazol-4-yl)cyclopropyl]propanoic acid.

Molecular Properties

Compound Name3-[3-[[(4R)-1,1-dihydroxy-4-methyl-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-3-[2-(1-methyltriazol-4-yl)cyclopropyl]propanoic acid
PubChem CID118170277
Molecular FormulaC26H32N4O5S
Molecular Weight512.63 g/mol
Exact Mass512.21
IUPAC Name3-[3-[[(4R)-1,1-dihydroxy-4-methyl-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-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/C26H32N4O5S/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/h4-10,15,17,20-22,33-34H,11-14H2,1-3H3,(H,31,32)/t17-,20?,21?,22?/m1/s1
InChIKeyWQCNWPSTQAKFHR-LAQKFSSHSA-N
XLogP4.79
TPSA120.94 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.63
LogP ≤ 54.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 3-[3-[[(4R)-1,1-dihydroxy-4-methyl-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-3-[2-(1-methyltriazol-4-yl)cyclopropyl]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[[(4R)-1,1-dihydroxy-4-methyl-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-3-[2-(1-methyltriazol-4-yl)cyclopropyl]propanoic acid?
The IUPAC name of 3-[3-[[(4R)-1,1-dihydroxy-4-methyl-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-3-[2-(1-methyltriazol-4-yl)cyclopropyl]propanoic acid (CID 118170277) is 3-[3-[[(4R)-1,1-dihydroxy-4-methyl-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-3-[2-(1-methyltriazol-4-yl)cyclopropyl]propanoic acid.
What is the SMILES notation for 3-[3-[[(4R)-1,1-dihydroxy-4-methyl-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-3-[2-(1-methyltriazol-4-yl)cyclopropyl]propanoic acid?
The canonical SMILES for 3-[3-[[(4R)-1,1-dihydroxy-4-methyl-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-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-[3-[[(4R)-1,1-dihydroxy-4-methyl-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-3-[2-(1-methyltriazol-4-yl)cyclopropyl]propanoic acid?
The InChIKey is WQCNWPSTQAKFHR-LAQKFSSHSA-N. The full InChI is InChI=1S/C26H32N4O5S/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/h4-10,15,17,20-22,33-34H,11-14H2,1-3H3,(H,31,32)/t17-,20?,21?,22?/m1/s1.
What are the key properties of 3-[3-[[(4R)-1,1-dihydroxy-4-methyl-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-3-[2-(1-methyltriazol-4-yl)cyclopropyl]propanoic acid?
3-[3-[[(4R)-1,1-dihydroxy-4-methyl-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-3-[2-(1-methyltriazol-4-yl)cyclopropyl]propanoic acid has a molecular weight of 512.63 g/mol, XLogP of 4.79, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[(4R)-1,1-dihydroxy-4-methyl-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-3-[2-(1-methyltriazol-4-yl)cyclopropyl]propanoic acid is sourced from PubChem (CID 118170277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).