4-[(3R)-7-chloro-3-cyclohexyl-2-methyl-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl]-2,2-dimethylbutanoic acid

C27H35ClN2O4S — CID 177286262

IUPAC4-[(3R)-7-chloro-3-cyclohexyl-2-methyl-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl]-2,2-dimethylbutanoic acid
SMILESCN1[C@H](C2CCCCC2)CN(c2ccccc2)c2cc(Cl)c(CCC(C)(C)C(=O)O)cc2S1(=O)=O
InChIInChI=1S/C27H35ClN2O4S/c1-27(2,26(31)32)15-14-20-16-25-23(17-22(20)28)30(21-12-8-5-9-13-21)18-24(29(3)35(25,33)34)19-10-6-4-7-11-19/h5,8-9,12-13,16-17,19,24H,4,6-7,10-11,14-15,18H2,1-3H3,(H,31,32)/t24-/m0/s1
InChIKeyHMNYJEKFVAZTKD-DEOSSOPVSA-N
MW519.11 g/mol
LogP6.10
Rot. Bonds6

About 4-[(3R)-7-chloro-3-cyclohexyl-2-methyl-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl]-2,2-dimethylbutanoic acid

4-[(3R)-7-chloro-3-cyclohexyl-2-methyl-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl]-2,2-dimethylbutanoic acid (PubChem CID 177286262) has the molecular formula C27H35ClN2O4S and a molecular weight of 519.11 g/mol. Its IUPAC name is 4-[(3R)-7-chloro-3-cyclohexyl-2-methyl-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl]-2,2-dimethylbutanoic acid.

Molecular Properties

Compound Name4-[(3R)-7-chloro-3-cyclohexyl-2-methyl-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl]-2,2-dimethylbutanoic acid
PubChem CID177286262
Molecular FormulaC27H35ClN2O4S
Molecular Weight519.11 g/mol
Exact Mass518.20
IUPAC Name4-[(3R)-7-chloro-3-cyclohexyl-2-methyl-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl]-2,2-dimethylbutanoic acid
SMILESCN1[C@H](C2CCCCC2)CN(c2ccccc2)c2cc(Cl)c(CCC(C)(C)C(=O)O)cc2S1(=O)=O
InChIInChI=1S/C27H35ClN2O4S/c1-27(2,26(31)32)15-14-20-16-25-23(17-22(20)28)30(21-12-8-5-9-13-21)18-24(29(3)35(25,33)34)19-10-6-4-7-11-19/h5,8-9,12-13,16-17,19,24H,4,6-7,10-11,14-15,18H2,1-3H3,(H,31,32)/t24-/m0/s1
InChIKeyHMNYJEKFVAZTKD-DEOSSOPVSA-N
XLogP6.10
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.11
LogP ≤ 56.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-[(3R)-7-chloro-3-cyclohexyl-2-methyl-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl]-2,2-dimethylbutanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(3R)-7-chloro-3-cyclohexyl-2-methyl-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl]-2,2-dimethylbutanoic acid?
The IUPAC name of 4-[(3R)-7-chloro-3-cyclohexyl-2-methyl-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl]-2,2-dimethylbutanoic acid (CID 177286262) is 4-[(3R)-7-chloro-3-cyclohexyl-2-methyl-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl]-2,2-dimethylbutanoic acid.
What is the SMILES notation for 4-[(3R)-7-chloro-3-cyclohexyl-2-methyl-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl]-2,2-dimethylbutanoic acid?
The canonical SMILES for 4-[(3R)-7-chloro-3-cyclohexyl-2-methyl-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl]-2,2-dimethylbutanoic acid is CN1[C@H](C2CCCCC2)CN(c2ccccc2)c2cc(Cl)c(CCC(C)(C)C(=O)O)cc2S1(=O)=O.
What is the InChIKey of 4-[(3R)-7-chloro-3-cyclohexyl-2-methyl-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl]-2,2-dimethylbutanoic acid?
The InChIKey is HMNYJEKFVAZTKD-DEOSSOPVSA-N. The full InChI is InChI=1S/C27H35ClN2O4S/c1-27(2,26(31)32)15-14-20-16-25-23(17-22(20)28)30(21-12-8-5-9-13-21)18-24(29(3)35(25,33)34)19-10-6-4-7-11-19/h5,8-9,12-13,16-17,19,24H,4,6-7,10-11,14-15,18H2,1-3H3,(H,31,32)/t24-/m0/s1.
What are the key properties of 4-[(3R)-7-chloro-3-cyclohexyl-2-methyl-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl]-2,2-dimethylbutanoic acid?
4-[(3R)-7-chloro-3-cyclohexyl-2-methyl-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl]-2,2-dimethylbutanoic acid has a molecular weight of 519.11 g/mol, XLogP of 6.10, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3R)-7-chloro-3-cyclohexyl-2-methyl-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl]-2,2-dimethylbutanoic acid is sourced from PubChem (CID 177286262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).