(2S)-2-[(3aR)-2-benzyl-5,8-dimethyl-6-(4-methylphenyl)-1,1-dioxo-3a,4-dihydro-3H-[1,2,5]thiadiazolo[2,3-a]indol-7-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

C31H36N2O5S — CID 118563043

IUPAC(2S)-2-[(3aR)-2-benzyl-5,8-dimethyl-6-(4-methylphenyl)-1,1-dioxo-3a,4-dihydro-3H-[1,2,5]thiadiazolo[2,3-a]indol-7-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1ccc(-c2c(C)c3c(c(C)c2[C@H](OC(C)(C)C)C(=O)O)N2[C@H](C3)CN(Cc3ccccc3)S2(=O)=O)cc1
InChIInChI=1S/C31H36N2O5S/c1-19-12-14-23(15-13-19)26-20(2)25-16-24-18-32(17-22-10-8-7-9-11-22)39(36,37)33(24)28(25)21(3)27(26)29(30(34)35)38-31(4,5)6/h7-15,24,29H,16-18H2,1-6H3,(H,34,35)/t24-,29+/m1/s1
InChIKeyAFBJMUGHAAKMPN-GIGWZHCTSA-N
MW548.71 g/mol
LogP5.71
Rot. Bonds6

About (2S)-2-[(3aR)-2-benzyl-5,8-dimethyl-6-(4-methylphenyl)-1,1-dioxo-3a,4-dihydro-3H-[1,2,5]thiadiazolo[2,3-a]indol-7-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

(2S)-2-[(3aR)-2-benzyl-5,8-dimethyl-6-(4-methylphenyl)-1,1-dioxo-3a,4-dihydro-3H-[1,2,5]thiadiazolo[2,3-a]indol-7-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 118563043) has the molecular formula C31H36N2O5S and a molecular weight of 548.71 g/mol. Its IUPAC name is (2S)-2-[(3aR)-2-benzyl-5,8-dimethyl-6-(4-methylphenyl)-1,1-dioxo-3a,4-dihydro-3H-[1,2,5]thiadiazolo[2,3-a]indol-7-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

Compound Name(2S)-2-[(3aR)-2-benzyl-5,8-dimethyl-6-(4-methylphenyl)-1,1-dioxo-3a,4-dihydro-3H-[1,2,5]thiadiazolo[2,3-a]indol-7-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
PubChem CID118563043
Molecular FormulaC31H36N2O5S
Molecular Weight548.71 g/mol
Exact Mass548.23
IUPAC Name(2S)-2-[(3aR)-2-benzyl-5,8-dimethyl-6-(4-methylphenyl)-1,1-dioxo-3a,4-dihydro-3H-[1,2,5]thiadiazolo[2,3-a]indol-7-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1ccc(-c2c(C)c3c(c(C)c2[C@H](OC(C)(C)C)C(=O)O)N2[C@H](C3)CN(Cc3ccccc3)S2(=O)=O)cc1
InChIInChI=1S/C31H36N2O5S/c1-19-12-14-23(15-13-19)26-20(2)25-16-24-18-32(17-22-10-8-7-9-11-22)39(36,37)33(24)28(25)21(3)27(26)29(30(34)35)38-31(4,5)6/h7-15,24,29H,16-18H2,1-6H3,(H,34,35)/t24-,29+/m1/s1
InChIKeyAFBJMUGHAAKMPN-GIGWZHCTSA-N
XLogP5.71
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.71
LogP ≤ 55.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2S)-2-[(3aR)-2-benzyl-5,8-dimethyl-6-(4-methylphenyl)-1,1-dioxo-3a,4-dihydro-3H-[1,2,5]thiadiazolo[2,3-a]indol-7-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid with MolForge

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Related Compounds

(2S)-2-[3-[(4-fluorophenyl)methyl]-6,9-dimethyl-7-(4-methylphenyl)-2,2-dioxo-4,5-dihydro-1H-2λ6,1,3-benzothiadiazepin-8-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 118583920
2-[4,7-dimethyl-6-(4-methylphenyl)-2-(pyridin-4-ylmethyl)-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 135310572
(2S)-2-[5,8-dimethyl-7-(4-methylphenyl)-2-(1,2,3,4-tetrahydronaphthalen-2-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 129187825
2-[2-cyclopentyl-5,8-dimethyl-7-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 135379287
(2S)-2-[3-cyclopentyl-6,9-dimethyl-7-(4-methylphenyl)-2,2-dioxo-4,5-dihydro-1H-2λ6,1,3-benzothiadiazepin-8-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 118583915
2-[2-cycloheptyl-5,8-dimethyl-7-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 135379587
(2S)-2-[2-cycloheptyl-5,8-dimethyl-7-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 129194728
2-[2-(4-chlorobenzoyl)-4,7-dimethyl-6-(4-methylphenyl)-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 135310507
methyl 2-[2-benzyl-4,7-dimethyl-6-(4-methylphenyl)-3-oxo-1H-isoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
CID 118679393
2-[5-(cyclopropylmethyl)-1,4-dimethyl-2-(4-methylphenyl)-6H-phenanthridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 144931652
2-[2-[2-(3-fluorophenyl)acetyl]-4,7-dimethyl-6-(4-methylphenyl)-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 135310575
(2S)-2-[1,4-dimethyl-2-(4-methylphenyl)-5,5-dioxo-6H-benzo[c]thiochromen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 118563225

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3aR)-2-benzyl-5,8-dimethyl-6-(4-methylphenyl)-1,1-dioxo-3a,4-dihydro-3H-[1,2,5]thiadiazolo[2,3-a]indol-7-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The IUPAC name of (2S)-2-[(3aR)-2-benzyl-5,8-dimethyl-6-(4-methylphenyl)-1,1-dioxo-3a,4-dihydro-3H-[1,2,5]thiadiazolo[2,3-a]indol-7-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 118563043) is (2S)-2-[(3aR)-2-benzyl-5,8-dimethyl-6-(4-methylphenyl)-1,1-dioxo-3a,4-dihydro-3H-[1,2,5]thiadiazolo[2,3-a]indol-7-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.
What is the SMILES notation for (2S)-2-[(3aR)-2-benzyl-5,8-dimethyl-6-(4-methylphenyl)-1,1-dioxo-3a,4-dihydro-3H-[1,2,5]thiadiazolo[2,3-a]indol-7-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The canonical SMILES for (2S)-2-[(3aR)-2-benzyl-5,8-dimethyl-6-(4-methylphenyl)-1,1-dioxo-3a,4-dihydro-3H-[1,2,5]thiadiazolo[2,3-a]indol-7-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is Cc1ccc(-c2c(C)c3c(c(C)c2[C@H](OC(C)(C)C)C(=O)O)N2[C@H](C3)CN(Cc3ccccc3)S2(=O)=O)cc1.
What is the InChIKey of (2S)-2-[(3aR)-2-benzyl-5,8-dimethyl-6-(4-methylphenyl)-1,1-dioxo-3a,4-dihydro-3H-[1,2,5]thiadiazolo[2,3-a]indol-7-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The InChIKey is AFBJMUGHAAKMPN-GIGWZHCTSA-N. The full InChI is InChI=1S/C31H36N2O5S/c1-19-12-14-23(15-13-19)26-20(2)25-16-24-18-32(17-22-10-8-7-9-11-22)39(36,37)33(24)28(25)21(3)27(26)29(30(34)35)38-31(4,5)6/h7-15,24,29H,16-18H2,1-6H3,(H,34,35)/t24-,29+/m1/s1.
What are the key properties of (2S)-2-[(3aR)-2-benzyl-5,8-dimethyl-6-(4-methylphenyl)-1,1-dioxo-3a,4-dihydro-3H-[1,2,5]thiadiazolo[2,3-a]indol-7-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
(2S)-2-[(3aR)-2-benzyl-5,8-dimethyl-6-(4-methylphenyl)-1,1-dioxo-3a,4-dihydro-3H-[1,2,5]thiadiazolo[2,3-a]indol-7-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 548.71 g/mol, XLogP of 5.71, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3aR)-2-benzyl-5,8-dimethyl-6-(4-methylphenyl)-1,1-dioxo-3a,4-dihydro-3H-[1,2,5]thiadiazolo[2,3-a]indol-7-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 118563043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).