1-[[3-[[(2S,3R)-4,4,4-trifluoro-2-[4-[(1-hydroxyisoindol-2-yl)methyl]phenyl]-3-methylbutanoyl]amino]phenyl]methyl]cyclopropane-1-carboxylic acid

C31H29F3N2O4 — CID 123394772

IUPAC1-[[3-[[(2S,3R)-4,4,4-trifluoro-2-[4-[(1-hydroxyisoindol-2-yl)methyl]phenyl]-3-methylbutanoyl]amino]phenyl]methyl]cyclopropane-1-carboxylic acid
SMILESC[C@H]([C@H](C(=O)Nc1cccc(CC2(C(=O)O)CC2)c1)c1ccc(Cn2cc3ccccc3c2O)cc1)C(F)(F)F
InChIInChI=1S/C31H29F3N2O4/c1-19(31(32,33)34)26(27(37)35-24-7-4-5-21(15-24)16-30(13-14-30)29(39)40)22-11-9-20(10-12-22)17-36-18-23-6-2-3-8-25(23)28(36)38/h2-12,15,18-19,26,38H,13-14,16-17H2,1H3,(H,35,37)(H,39,40)/t19-,26+/m1/s1
InChIKeyHCWYLAMAHXSICP-BCHFMIIMSA-N
MW550.58 g/mol
LogP6.72
Rot. Bonds9

About 1-[[3-[[(2S,3R)-4,4,4-trifluoro-2-[4-[(1-hydroxyisoindol-2-yl)methyl]phenyl]-3-methylbutanoyl]amino]phenyl]methyl]cyclopropane-1-carboxylic acid

1-[[3-[[(2S,3R)-4,4,4-trifluoro-2-[4-[(1-hydroxyisoindol-2-yl)methyl]phenyl]-3-methylbutanoyl]amino]phenyl]methyl]cyclopropane-1-carboxylic acid (PubChem CID 123394772) has the molecular formula C31H29F3N2O4 and a molecular weight of 550.58 g/mol. Its IUPAC name is 1-[[3-[[(2S,3R)-4,4,4-trifluoro-2-[4-[(1-hydroxyisoindol-2-yl)methyl]phenyl]-3-methylbutanoyl]amino]phenyl]methyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[3-[[(2S,3R)-4,4,4-trifluoro-2-[4-[(1-hydroxyisoindol-2-yl)methyl]phenyl]-3-methylbutanoyl]amino]phenyl]methyl]cyclopropane-1-carboxylic acid
PubChem CID123394772
Molecular FormulaC31H29F3N2O4
Molecular Weight550.58 g/mol
Exact Mass550.21
IUPAC Name1-[[3-[[(2S,3R)-4,4,4-trifluoro-2-[4-[(1-hydroxyisoindol-2-yl)methyl]phenyl]-3-methylbutanoyl]amino]phenyl]methyl]cyclopropane-1-carboxylic acid
SMILESC[C@H]([C@H](C(=O)Nc1cccc(CC2(C(=O)O)CC2)c1)c1ccc(Cn2cc3ccccc3c2O)cc1)C(F)(F)F
InChIInChI=1S/C31H29F3N2O4/c1-19(31(32,33)34)26(27(37)35-24-7-4-5-21(15-24)16-30(13-14-30)29(39)40)22-11-9-20(10-12-22)17-36-18-23-6-2-3-8-25(23)28(36)38/h2-12,15,18-19,26,38H,13-14,16-17H2,1H3,(H,35,37)(H,39,40)/t19-,26+/m1/s1
InChIKeyHCWYLAMAHXSICP-BCHFMIIMSA-N
XLogP6.72
TPSA91.56 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.58
LogP ≤ 56.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 1-[[3-[[(2S,3R)-4,4,4-trifluoro-2-[4-[(1-hydroxyisoindol-2-yl)methyl]phenyl]-3-methylbutanoyl]amino]phenyl]methyl]cyclopropane-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[[3-[[(2S,3R)-4,4,4-trifluoro-2-[4-[(1-hydroxyisoindol-2-yl)methyl]phenyl]-3-methylbutanoyl]amino]phenyl]methyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[[3-[[(2S,3R)-4,4,4-trifluoro-2-[4-[(1-hydroxyisoindol-2-yl)methyl]phenyl]-3-methylbutanoyl]amino]phenyl]methyl]cyclopropane-1-carboxylic acid (CID 123394772) is 1-[[3-[[(2S,3R)-4,4,4-trifluoro-2-[4-[(1-hydroxyisoindol-2-yl)methyl]phenyl]-3-methylbutanoyl]amino]phenyl]methyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[[3-[[(2S,3R)-4,4,4-trifluoro-2-[4-[(1-hydroxyisoindol-2-yl)methyl]phenyl]-3-methylbutanoyl]amino]phenyl]methyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[[3-[[(2S,3R)-4,4,4-trifluoro-2-[4-[(1-hydroxyisoindol-2-yl)methyl]phenyl]-3-methylbutanoyl]amino]phenyl]methyl]cyclopropane-1-carboxylic acid is C[C@H]([C@H](C(=O)Nc1cccc(CC2(C(=O)O)CC2)c1)c1ccc(Cn2cc3ccccc3c2O)cc1)C(F)(F)F.
What is the InChIKey of 1-[[3-[[(2S,3R)-4,4,4-trifluoro-2-[4-[(1-hydroxyisoindol-2-yl)methyl]phenyl]-3-methylbutanoyl]amino]phenyl]methyl]cyclopropane-1-carboxylic acid?
The InChIKey is HCWYLAMAHXSICP-BCHFMIIMSA-N. The full InChI is InChI=1S/C31H29F3N2O4/c1-19(31(32,33)34)26(27(37)35-24-7-4-5-21(15-24)16-30(13-14-30)29(39)40)22-11-9-20(10-12-22)17-36-18-23-6-2-3-8-25(23)28(36)38/h2-12,15,18-19,26,38H,13-14,16-17H2,1H3,(H,35,37)(H,39,40)/t19-,26+/m1/s1.
What are the key properties of 1-[[3-[[(2S,3R)-4,4,4-trifluoro-2-[4-[(1-hydroxyisoindol-2-yl)methyl]phenyl]-3-methylbutanoyl]amino]phenyl]methyl]cyclopropane-1-carboxylic acid?
1-[[3-[[(2S,3R)-4,4,4-trifluoro-2-[4-[(1-hydroxyisoindol-2-yl)methyl]phenyl]-3-methylbutanoyl]amino]phenyl]methyl]cyclopropane-1-carboxylic acid has a molecular weight of 550.58 g/mol, XLogP of 6.72, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-[[(2S,3R)-4,4,4-trifluoro-2-[4-[(1-hydroxyisoindol-2-yl)methyl]phenyl]-3-methylbutanoyl]amino]phenyl]methyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 123394772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).