3-[4-[(4-ethyl-1,1-dihydroxy-3,4-dihydropyrido[4,3-b][1,4,5]oxathiazepin-2-yl)methyl]-5-methylthiophen-2-yl]-3-(1-ethyl-4-methylbenzotriazol-5-yl)-2,2-dimethylpropanoic acid

C29H37N5O5S2 — CID 146403299

IUPAC3-[4-[(4-ethyl-1,1-dihydroxy-3,4-dihydropyrido[4,3-b][1,4,5]oxathiazepin-2-yl)methyl]-5-methylthiophen-2-yl]-3-(1-ethyl-4-methylbenzotriazol-5-yl)-2,2-dimethylpropanoic acid
SMILESCCC1CN(Cc2cc(C(c3ccc4c(nnn4CC)c3C)C(C)(C)C(=O)O)sc2C)S(O)(O)c2cnccc2O1
InChIInChI=1S/C29H37N5O5S2/c1-7-20-16-33(41(37,38)25-14-30-12-11-23(25)39-20)15-19-13-24(40-18(19)4)26(29(5,6)28(35)36)21-9-10-22-27(17(21)3)31-32-34(22)8-2/h9-14,20,26,37-38H,7-8,15-16H2,1-6H3,(H,35,36)
InChIKeyFHQUPWCHHWJPIQ-UHFFFAOYSA-N
MW599.78 g/mol
LogP6.46
Rot. Bonds8

About 3-[4-[(4-ethyl-1,1-dihydroxy-3,4-dihydropyrido[4,3-b][1,4,5]oxathiazepin-2-yl)methyl]-5-methylthiophen-2-yl]-3-(1-ethyl-4-methylbenzotriazol-5-yl)-2,2-dimethylpropanoic acid

3-[4-[(4-ethyl-1,1-dihydroxy-3,4-dihydropyrido[4,3-b][1,4,5]oxathiazepin-2-yl)methyl]-5-methylthiophen-2-yl]-3-(1-ethyl-4-methylbenzotriazol-5-yl)-2,2-dimethylpropanoic acid (PubChem CID 146403299) has the molecular formula C29H37N5O5S2 and a molecular weight of 599.78 g/mol. Its IUPAC name is 3-[4-[(4-ethyl-1,1-dihydroxy-3,4-dihydropyrido[4,3-b][1,4,5]oxathiazepin-2-yl)methyl]-5-methylthiophen-2-yl]-3-(1-ethyl-4-methylbenzotriazol-5-yl)-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-[4-[(4-ethyl-1,1-dihydroxy-3,4-dihydropyrido[4,3-b][1,4,5]oxathiazepin-2-yl)methyl]-5-methylthiophen-2-yl]-3-(1-ethyl-4-methylbenzotriazol-5-yl)-2,2-dimethylpropanoic acid
PubChem CID146403299
Molecular FormulaC29H37N5O5S2
Molecular Weight599.78 g/mol
Exact Mass599.22
IUPAC Name3-[4-[(4-ethyl-1,1-dihydroxy-3,4-dihydropyrido[4,3-b][1,4,5]oxathiazepin-2-yl)methyl]-5-methylthiophen-2-yl]-3-(1-ethyl-4-methylbenzotriazol-5-yl)-2,2-dimethylpropanoic acid
SMILESCCC1CN(Cc2cc(C(c3ccc4c(nnn4CC)c3C)C(C)(C)C(=O)O)sc2C)S(O)(O)c2cnccc2O1
InChIInChI=1S/C29H37N5O5S2/c1-7-20-16-33(41(37,38)25-14-30-12-11-23(25)39-20)15-19-13-24(40-18(19)4)26(29(5,6)28(35)36)21-9-10-22-27(17(21)3)31-32-34(22)8-2/h9-14,20,26,37-38H,7-8,15-16H2,1-6H3,(H,35,36)
InChIKeyFHQUPWCHHWJPIQ-UHFFFAOYSA-N
XLogP6.46
TPSA133.83 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.78
LogP ≤ 56.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 3-[4-[(4-ethyl-1,1-dihydroxy-3,4-dihydropyrido[4,3-b][1,4,5]oxathiazepin-2-yl)methyl]-5-methylthiophen-2-yl]-3-(1-ethyl-4-methylbenzotriazol-5-yl)-2,2-dimethylpropanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3S)-3-[5-chloro-4-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]thiophen-2-yl]-3-(1-ethyl-4-methylbenzotriazol-5-yl)-2,2-dimethylpropanoic acid
CID 135143071
3-[4-[(1,1-dihydroxy-4-methyl-4,5-dihydro-3H-pyrido[2,3-f]thiazepin-2-yl)methyl]-5-methylthiophen-2-yl]-3-(1-ethyl-4-methylbenzotriazol-5-yl)-2,2-dimethylpropanoic acid
CID 146403306
3-[5-chloro-4-[(4-ethyl-1,1-dihydroxy-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl)methyl]thiophen-2-yl]-3-(1-ethyl-4-fluorobenzotriazol-5-yl)-2,2-dimethylpropanoic acid
CID 146403277
(3S)-3-(1-ethyl-4-methylbenzotriazol-5-yl)-3-[4-(hydroxymethyl)-5-methylthiophen-2-yl]-2,2-dimethylpropanoic acid
CID 135124627
N-[(1S)-1-[3-[(4-ethyl-1,1-dihydroxy-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]-1-(1-ethyl-4-methylbenzotriazol-5-yl)-2-methylpropan-2-yl]pyrimidine-5-carboxamide
CID 135123544
3-[4-chloro-3-[(4-ethyl-1,1-dihydroxy-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl)methyl]phenyl]-3-(1,4-dimethylbenzotriazol-5-yl)-2,2-dimethylpropanoic acid
CID 135123522
(3S)-3-[3-[[(2R)-2-ethyl-3,5-dihydro-2H-pyrido[2,3-f][1,4]oxazepin-4-yl]methyl]-4-methylphenyl]-3-(1-ethyl-4-methylbenzotriazol-5-yl)-2,2-dimethylpropanoic acid
CID 135123673
3-[5-chloro-4-[(4-ethyl-1,1-dihydroxy-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl)methyl]thiophen-2-yl]-3-(1-ethyl-4-methylbenzotriazol-5-yl)propanoic acid
CID 146403307
methyl 2-[5-[[3-[3-[(4-ethyl-1,1-dihydroxy-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]-3-(1-ethyl-4-methylbenzotriazol-5-yl)-2,2-dimethylpropanoyl]amino]pyrimidin-2-yl]oxyacetate
CID 135123593
N-[(1S)-1-[3-[(4-ethyl-1,1-dihydroxy-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]-1-(1-ethyl-4-methylbenzotriazol-5-yl)-2-methylpropan-2-yl]-2-methylsulfanylpyrimidine-5-carboxamide
CID 135124068
3-[4-[[4-ethyl-1,1-dihydroxy-8-(trifluoromethyl)-4,5-dihydro-3H-1λ4,2-benzothiazepin-2-yl]methyl]-5-methyl-1,3-thiazol-2-yl]-3-(1-ethyl-4-methylbenzotriazol-5-yl)-2,2-dimethylpropanoic acid
CID 146403367
N-[(1S)-1-[3-[(4-ethyl-1,1-dihydroxy-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]-1-(1-ethyl-4-methylbenzotriazol-5-yl)-2-methylpropan-2-yl]-2-pyrrolidin-1-ylpyrimidine-5-carboxamide
CID 135124217

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(4-ethyl-1,1-dihydroxy-3,4-dihydropyrido[4,3-b][1,4,5]oxathiazepin-2-yl)methyl]-5-methylthiophen-2-yl]-3-(1-ethyl-4-methylbenzotriazol-5-yl)-2,2-dimethylpropanoic acid?
The IUPAC name of 3-[4-[(4-ethyl-1,1-dihydroxy-3,4-dihydropyrido[4,3-b][1,4,5]oxathiazepin-2-yl)methyl]-5-methylthiophen-2-yl]-3-(1-ethyl-4-methylbenzotriazol-5-yl)-2,2-dimethylpropanoic acid (CID 146403299) is 3-[4-[(4-ethyl-1,1-dihydroxy-3,4-dihydropyrido[4,3-b][1,4,5]oxathiazepin-2-yl)methyl]-5-methylthiophen-2-yl]-3-(1-ethyl-4-methylbenzotriazol-5-yl)-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-[4-[(4-ethyl-1,1-dihydroxy-3,4-dihydropyrido[4,3-b][1,4,5]oxathiazepin-2-yl)methyl]-5-methylthiophen-2-yl]-3-(1-ethyl-4-methylbenzotriazol-5-yl)-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-[4-[(4-ethyl-1,1-dihydroxy-3,4-dihydropyrido[4,3-b][1,4,5]oxathiazepin-2-yl)methyl]-5-methylthiophen-2-yl]-3-(1-ethyl-4-methylbenzotriazol-5-yl)-2,2-dimethylpropanoic acid is CCC1CN(Cc2cc(C(c3ccc4c(nnn4CC)c3C)C(C)(C)C(=O)O)sc2C)S(O)(O)c2cnccc2O1.
What is the InChIKey of 3-[4-[(4-ethyl-1,1-dihydroxy-3,4-dihydropyrido[4,3-b][1,4,5]oxathiazepin-2-yl)methyl]-5-methylthiophen-2-yl]-3-(1-ethyl-4-methylbenzotriazol-5-yl)-2,2-dimethylpropanoic acid?
The InChIKey is FHQUPWCHHWJPIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37N5O5S2/c1-7-20-16-33(41(37,38)25-14-30-12-11-23(25)39-20)15-19-13-24(40-18(19)4)26(29(5,6)28(35)36)21-9-10-22-27(17(21)3)31-32-34(22)8-2/h9-14,20,26,37-38H,7-8,15-16H2,1-6H3,(H,35,36).
What are the key properties of 3-[4-[(4-ethyl-1,1-dihydroxy-3,4-dihydropyrido[4,3-b][1,4,5]oxathiazepin-2-yl)methyl]-5-methylthiophen-2-yl]-3-(1-ethyl-4-methylbenzotriazol-5-yl)-2,2-dimethylpropanoic acid?
3-[4-[(4-ethyl-1,1-dihydroxy-3,4-dihydropyrido[4,3-b][1,4,5]oxathiazepin-2-yl)methyl]-5-methylthiophen-2-yl]-3-(1-ethyl-4-methylbenzotriazol-5-yl)-2,2-dimethylpropanoic acid has a molecular weight of 599.78 g/mol, XLogP of 6.46, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(4-ethyl-1,1-dihydroxy-3,4-dihydropyrido[4,3-b][1,4,5]oxathiazepin-2-yl)methyl]-5-methylthiophen-2-yl]-3-(1-ethyl-4-methylbenzotriazol-5-yl)-2,2-dimethylpropanoic acid is sourced from PubChem (CID 146403299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).