3-[3-[(1,1-dihydroxy-4-methyl-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]-5-(1-ethylimidazol-4-yl)pentanoic acid

C27H35N3O5S — CID 122653309

IUPAC3-[3-[(1,1-dihydroxy-4-methyl-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]-5-(1-ethylimidazol-4-yl)pentanoic acid
SMILESCCn1cnc(CCC(CC(=O)O)c2ccc(C)c(CN3CC(C)Oc4ccccc4S3(O)O)c2)c1
InChIInChI=1S/C27H35N3O5S/c1-4-29-17-24(28-18-29)12-11-22(14-27(31)32)21-10-9-19(2)23(13-21)16-30-15-20(3)35-25-7-5-6-8-26(25)36(30,33)34/h5-10,13,17-18,20,22,33-34H,4,11-12,14-16H2,1-3H3,(H,31,32)
InChIKeyRBSCEDGZFWZSNZ-UHFFFAOYSA-N
MW513.66 g/mol
LogP5.71
Rot. Bonds9

About 3-[3-[(1,1-dihydroxy-4-methyl-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]-5-(1-ethylimidazol-4-yl)pentanoic acid

3-[3-[(1,1-dihydroxy-4-methyl-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]-5-(1-ethylimidazol-4-yl)pentanoic acid (PubChem CID 122653309) has the molecular formula C27H35N3O5S and a molecular weight of 513.66 g/mol. Its IUPAC name is 3-[3-[(1,1-dihydroxy-4-methyl-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]-5-(1-ethylimidazol-4-yl)pentanoic acid.

Molecular Properties

Compound Name3-[3-[(1,1-dihydroxy-4-methyl-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]-5-(1-ethylimidazol-4-yl)pentanoic acid
PubChem CID122653309
Molecular FormulaC27H35N3O5S
Molecular Weight513.66 g/mol
Exact Mass513.23
IUPAC Name3-[3-[(1,1-dihydroxy-4-methyl-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]-5-(1-ethylimidazol-4-yl)pentanoic acid
SMILESCCn1cnc(CCC(CC(=O)O)c2ccc(C)c(CN3CC(C)Oc4ccccc4S3(O)O)c2)c1
InChIInChI=1S/C27H35N3O5S/c1-4-29-17-24(28-18-29)12-11-22(14-27(31)32)21-10-9-19(2)23(13-21)16-30-15-20(3)35-25-7-5-6-8-26(25)36(30,33)34/h5-10,13,17-18,20,22,33-34H,4,11-12,14-16H2,1-3H3,(H,31,32)
InChIKeyRBSCEDGZFWZSNZ-UHFFFAOYSA-N
XLogP5.71
TPSA108.05 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.66
LogP ≤ 55.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 3-[3-[(1,1-dihydroxy-4-methyl-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]-5-(1-ethylimidazol-4-yl)pentanoic acid with MolForge

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Launch Full Analysis

Related Compounds

5-(1-benzyltriazol-4-yl)-3-[3-[(1,1-dihydroxy-4-methyl-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]pentanoic acid
CID 122653496
ethyl 3-[3-[[(4R)-1,1-dihydroxy-4-methyl-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-5-(1-propan-2-yltriazol-4-yl)pentanoate
CID 118170059
3-[3-[(4-ethyl-1,1-dihydroxy-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]-5-(1-propyltriazol-4-yl)pentanoic acid
CID 122653226
3-[3-[[(4R)-1,1-dihydroxy-4-methyl-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-3-(2-ethyl-1,3-dioxoisoindol-5-yl)propanoic acid
CID 118170637
3-[4-methyl-3-[[(4R)-4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]phenyl]-5-(4-methylphenyl)pentanoic acid
CID 118170019
3-[4-methyl-3-[(4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl)methyl]phenyl]-5-(4-methylphenyl)pentanoic acid
CID 123638715
6-methoxy-3-[4-methyl-3-[(4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl)methyl]phenyl]hexanoic acid
CID 123228559
ethyl 5-(1-ethyltriazol-4-yl)-3-[4-methyl-3-[[(4R)-4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]phenyl]pentanoate
CID 118188866
3-[3-[(1,1-dihydroxy-4-methyl-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]-3-(3,7-dimethyltriazolo[4,5-b]pyridin-6-yl)propanoic acid
CID 118170848
3-[3-[[(4R)-1,1-dihydroxy-4-methyl-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-3-(3-methoxy-2-methylphenyl)propanoic acid
CID 118170548
3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-5-(1-ethyltriazol-4-yl)pentanoic acid
CID 159185911
3-[3-[(1,1-dihydroxy-4-methyl-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]-3-(2-oxo-1-propyl-4-pyridinyl)propanoic acid
CID 122653403

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(1,1-dihydroxy-4-methyl-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]-5-(1-ethylimidazol-4-yl)pentanoic acid?
The IUPAC name of 3-[3-[(1,1-dihydroxy-4-methyl-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]-5-(1-ethylimidazol-4-yl)pentanoic acid (CID 122653309) is 3-[3-[(1,1-dihydroxy-4-methyl-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]-5-(1-ethylimidazol-4-yl)pentanoic acid.
What is the SMILES notation for 3-[3-[(1,1-dihydroxy-4-methyl-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]-5-(1-ethylimidazol-4-yl)pentanoic acid?
The canonical SMILES for 3-[3-[(1,1-dihydroxy-4-methyl-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]-5-(1-ethylimidazol-4-yl)pentanoic acid is CCn1cnc(CCC(CC(=O)O)c2ccc(C)c(CN3CC(C)Oc4ccccc4S3(O)O)c2)c1.
What is the InChIKey of 3-[3-[(1,1-dihydroxy-4-methyl-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]-5-(1-ethylimidazol-4-yl)pentanoic acid?
The InChIKey is RBSCEDGZFWZSNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N3O5S/c1-4-29-17-24(28-18-29)12-11-22(14-27(31)32)21-10-9-19(2)23(13-21)16-30-15-20(3)35-25-7-5-6-8-26(25)36(30,33)34/h5-10,13,17-18,20,22,33-34H,4,11-12,14-16H2,1-3H3,(H,31,32).
What are the key properties of 3-[3-[(1,1-dihydroxy-4-methyl-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]-5-(1-ethylimidazol-4-yl)pentanoic acid?
3-[3-[(1,1-dihydroxy-4-methyl-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]-5-(1-ethylimidazol-4-yl)pentanoic acid has a molecular weight of 513.66 g/mol, XLogP of 5.71, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(1,1-dihydroxy-4-methyl-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]-5-(1-ethylimidazol-4-yl)pentanoic acid is sourced from PubChem (CID 122653309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).