(2S)-2-[8-methoxy-1,4-dimethyl-2-(4-methylphenyl)-5-methylsulfonyl-6H-phenanthridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

C30H35NO6S — CID 118583909

IUPAC(2S)-2-[8-methoxy-1,4-dimethyl-2-(4-methylphenyl)-5-methylsulfonyl-6H-phenanthridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCOc1ccc2c(c1)CN(S(C)(=O)=O)c1c(C)c([C@H](OC(C)(C)C)C(=O)O)c(-c3ccc(C)cc3)c(C)c1-2
InChIInChI=1S/C30H35NO6S/c1-17-9-11-20(12-10-17)24-18(2)25-23-14-13-22(36-7)15-21(23)16-31(38(8,34)35)27(25)19(3)26(24)28(29(32)33)37-30(4,5)6/h9-15,28H,16H2,1-8H3,(H,32,33)/t28-/m0/s1
InChIKeyNXVSLBZTLMZAGY-NDEPHWFRSA-N
MW537.68 g/mol
LogP6.17
Rot. Bonds6

About (2S)-2-[8-methoxy-1,4-dimethyl-2-(4-methylphenyl)-5-methylsulfonyl-6H-phenanthridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

(2S)-2-[8-methoxy-1,4-dimethyl-2-(4-methylphenyl)-5-methylsulfonyl-6H-phenanthridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 118583909) has the molecular formula C30H35NO6S and a molecular weight of 537.68 g/mol. Its IUPAC name is (2S)-2-[8-methoxy-1,4-dimethyl-2-(4-methylphenyl)-5-methylsulfonyl-6H-phenanthridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

Compound Name(2S)-2-[8-methoxy-1,4-dimethyl-2-(4-methylphenyl)-5-methylsulfonyl-6H-phenanthridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
PubChem CID118583909
Molecular FormulaC30H35NO6S
Molecular Weight537.68 g/mol
Exact Mass537.22
IUPAC Name(2S)-2-[8-methoxy-1,4-dimethyl-2-(4-methylphenyl)-5-methylsulfonyl-6H-phenanthridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCOc1ccc2c(c1)CN(S(C)(=O)=O)c1c(C)c([C@H](OC(C)(C)C)C(=O)O)c(-c3ccc(C)cc3)c(C)c1-2
InChIInChI=1S/C30H35NO6S/c1-17-9-11-20(12-10-17)24-18(2)25-23-14-13-22(36-7)15-21(23)16-31(38(8,34)35)27(25)19(3)26(24)28(29(32)33)37-30(4,5)6/h9-15,28H,16H2,1-8H3,(H,32,33)/t28-/m0/s1
InChIKeyNXVSLBZTLMZAGY-NDEPHWFRSA-N
XLogP6.17
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.68
LogP ≤ 56.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[8-methoxy-1,4-dimethyl-2-(4-methylphenyl)-5-methylsulfonyl-6H-phenanthridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The IUPAC name of (2S)-2-[8-methoxy-1,4-dimethyl-2-(4-methylphenyl)-5-methylsulfonyl-6H-phenanthridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 118583909) is (2S)-2-[8-methoxy-1,4-dimethyl-2-(4-methylphenyl)-5-methylsulfonyl-6H-phenanthridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.
What is the SMILES notation for (2S)-2-[8-methoxy-1,4-dimethyl-2-(4-methylphenyl)-5-methylsulfonyl-6H-phenanthridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The canonical SMILES for (2S)-2-[8-methoxy-1,4-dimethyl-2-(4-methylphenyl)-5-methylsulfonyl-6H-phenanthridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is COc1ccc2c(c1)CN(S(C)(=O)=O)c1c(C)c([C@H](OC(C)(C)C)C(=O)O)c(-c3ccc(C)cc3)c(C)c1-2.
What is the InChIKey of (2S)-2-[8-methoxy-1,4-dimethyl-2-(4-methylphenyl)-5-methylsulfonyl-6H-phenanthridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The InChIKey is NXVSLBZTLMZAGY-NDEPHWFRSA-N. The full InChI is InChI=1S/C30H35NO6S/c1-17-9-11-20(12-10-17)24-18(2)25-23-14-13-22(36-7)15-21(23)16-31(38(8,34)35)27(25)19(3)26(24)28(29(32)33)37-30(4,5)6/h9-15,28H,16H2,1-8H3,(H,32,33)/t28-/m0/s1.
What are the key properties of (2S)-2-[8-methoxy-1,4-dimethyl-2-(4-methylphenyl)-5-methylsulfonyl-6H-phenanthridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
(2S)-2-[8-methoxy-1,4-dimethyl-2-(4-methylphenyl)-5-methylsulfonyl-6H-phenanthridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 537.68 g/mol, XLogP of 6.17, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[8-methoxy-1,4-dimethyl-2-(4-methylphenyl)-5-methylsulfonyl-6H-phenanthridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 118583909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).