2-[[(7S)-7-[[(2S)-3-[3-(methanesulfonamido)-4-phenylmethoxyphenoxy]-2-(2,2,2-trifluoroacetyl)oxypropyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]acetic acid

C31H33F3N2O9S — CID 21026356

IUPAC2-[[(7S)-7-[[(2S)-3-[3-(methanesulfonamido)-4-phenylmethoxyphenoxy]-2-(2,2,2-trifluoroacetyl)oxypropyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]acetic acid
SMILESCS(=O)(=O)Nc1cc(OC[C@H](CN[C@H]2CCc3ccc(OCC(=O)O)cc3C2)OC(=O)C(F)(F)F)ccc1OCc1ccccc1
InChIInChI=1S/C31H33F3N2O9S/c1-46(40,41)36-27-15-25(11-12-28(27)44-17-20-5-3-2-4-6-20)42-18-26(45-30(39)31(32,33)34)16-35-23-9-7-21-8-10-24(14-22(21)13-23)43-19-29(37)38/h2-6,8,10-12,14-15,23,26,35-36H,7,9,13,16-19H2,1H3,(H,37,38)/t23-,26-/m0/s1
InChIKeyLDLIFOREEDDRSQ-OZXSUGGESA-N
MW666.67 g/mol
LogP4.10
Rot. Bonds15

About 2-[[(7S)-7-[[(2S)-3-[3-(methanesulfonamido)-4-phenylmethoxyphenoxy]-2-(2,2,2-trifluoroacetyl)oxypropyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]acetic acid

2-[[(7S)-7-[[(2S)-3-[3-(methanesulfonamido)-4-phenylmethoxyphenoxy]-2-(2,2,2-trifluoroacetyl)oxypropyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]acetic acid (PubChem CID 21026356) has the molecular formula C31H33F3N2O9S and a molecular weight of 666.67 g/mol. Its IUPAC name is 2-[[(7S)-7-[[(2S)-3-[3-(methanesulfonamido)-4-phenylmethoxyphenoxy]-2-(2,2,2-trifluoroacetyl)oxypropyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]acetic acid.

Molecular Properties

Compound Name2-[[(7S)-7-[[(2S)-3-[3-(methanesulfonamido)-4-phenylmethoxyphenoxy]-2-(2,2,2-trifluoroacetyl)oxypropyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]acetic acid
PubChem CID21026356
Molecular FormulaC31H33F3N2O9S
Molecular Weight666.67 g/mol
Exact Mass666.19
IUPAC Name2-[[(7S)-7-[[(2S)-3-[3-(methanesulfonamido)-4-phenylmethoxyphenoxy]-2-(2,2,2-trifluoroacetyl)oxypropyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]acetic acid
SMILESCS(=O)(=O)Nc1cc(OC[C@H](CN[C@H]2CCc3ccc(OCC(=O)O)cc3C2)OC(=O)C(F)(F)F)ccc1OCc1ccccc1
InChIInChI=1S/C31H33F3N2O9S/c1-46(40,41)36-27-15-25(11-12-28(27)44-17-20-5-3-2-4-6-20)42-18-26(45-30(39)31(32,33)34)16-35-23-9-7-21-8-10-24(14-22(21)13-23)43-19-29(37)38/h2-6,8,10-12,14-15,23,26,35-36H,7,9,13,16-19H2,1H3,(H,37,38)/t23-,26-/m0/s1
InChIKeyLDLIFOREEDDRSQ-OZXSUGGESA-N
XLogP4.10
TPSA149.49 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500666.67
LogP ≤ 54.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 2-[[(7S)-7-[[(2S)-3-[3-(methanesulfonamido)-4-phenylmethoxyphenoxy]-2-(2,2,2-trifluoroacetyl)oxypropyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]acetic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[[(7S)-7-[[(2S)-3-[3-(methanesulfonamido)-4-phenylmethoxyphenoxy]-2-(2,2,2-trifluoroacetyl)oxypropyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]acetic acid?
The IUPAC name of 2-[[(7S)-7-[[(2S)-3-[3-(methanesulfonamido)-4-phenylmethoxyphenoxy]-2-(2,2,2-trifluoroacetyl)oxypropyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]acetic acid (CID 21026356) is 2-[[(7S)-7-[[(2S)-3-[3-(methanesulfonamido)-4-phenylmethoxyphenoxy]-2-(2,2,2-trifluoroacetyl)oxypropyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]acetic acid.
What is the SMILES notation for 2-[[(7S)-7-[[(2S)-3-[3-(methanesulfonamido)-4-phenylmethoxyphenoxy]-2-(2,2,2-trifluoroacetyl)oxypropyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]acetic acid?
The canonical SMILES for 2-[[(7S)-7-[[(2S)-3-[3-(methanesulfonamido)-4-phenylmethoxyphenoxy]-2-(2,2,2-trifluoroacetyl)oxypropyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]acetic acid is CS(=O)(=O)Nc1cc(OC[C@H](CN[C@H]2CCc3ccc(OCC(=O)O)cc3C2)OC(=O)C(F)(F)F)ccc1OCc1ccccc1.
What is the InChIKey of 2-[[(7S)-7-[[(2S)-3-[3-(methanesulfonamido)-4-phenylmethoxyphenoxy]-2-(2,2,2-trifluoroacetyl)oxypropyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]acetic acid?
The InChIKey is LDLIFOREEDDRSQ-OZXSUGGESA-N. The full InChI is InChI=1S/C31H33F3N2O9S/c1-46(40,41)36-27-15-25(11-12-28(27)44-17-20-5-3-2-4-6-20)42-18-26(45-30(39)31(32,33)34)16-35-23-9-7-21-8-10-24(14-22(21)13-23)43-19-29(37)38/h2-6,8,10-12,14-15,23,26,35-36H,7,9,13,16-19H2,1H3,(H,37,38)/t23-,26-/m0/s1.
What are the key properties of 2-[[(7S)-7-[[(2S)-3-[3-(methanesulfonamido)-4-phenylmethoxyphenoxy]-2-(2,2,2-trifluoroacetyl)oxypropyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]acetic acid?
2-[[(7S)-7-[[(2S)-3-[3-(methanesulfonamido)-4-phenylmethoxyphenoxy]-2-(2,2,2-trifluoroacetyl)oxypropyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]acetic acid has a molecular weight of 666.67 g/mol, XLogP of 4.10, 15 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(7S)-7-[[(2S)-3-[3-(methanesulfonamido)-4-phenylmethoxyphenoxy]-2-(2,2,2-trifluoroacetyl)oxypropyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]acetic acid is sourced from PubChem (CID 21026356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).