4-[[(2S,4S)-4-fluoro-1-[2-[3-methyl-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidin-2-yl]methoxy]benzoic acid

C29H30FN3O5 — CID 23647825

IUPAC4-[[(2S,4S)-4-fluoro-1-[2-[3-methyl-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidin-2-yl]methoxy]benzoic acid
SMILESCc1ccccc1NC(=O)Nc1ccc(CC(=O)N2C[C@@H](F)C[C@H]2COc2ccc(C(=O)O)cc2)cc1C
InChIInChI=1S/C29H30FN3O5/c1-18-5-3-4-6-25(18)31-29(37)32-26-12-7-20(13-19(26)2)14-27(34)33-16-22(30)15-23(33)17-38-24-10-8-21(9-11-24)28(35)36/h3-13,22-23H,14-17H2,1-2H3,(H,35,36)(H2,31,32,37)/t22-,23-/m0/s1
InChIKeyFHRCPGGLVYYPQM-GOTSBHOMSA-N
MW519.57 g/mol
LogP5.21
Rot. Bonds8

About 4-[[(2S,4S)-4-fluoro-1-[2-[3-methyl-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidin-2-yl]methoxy]benzoic acid

4-[[(2S,4S)-4-fluoro-1-[2-[3-methyl-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidin-2-yl]methoxy]benzoic acid (PubChem CID 23647825) has the molecular formula C29H30FN3O5 and a molecular weight of 519.57 g/mol. Its IUPAC name is 4-[[(2S,4S)-4-fluoro-1-[2-[3-methyl-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidin-2-yl]methoxy]benzoic acid.

Molecular Properties

Compound Name4-[[(2S,4S)-4-fluoro-1-[2-[3-methyl-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidin-2-yl]methoxy]benzoic acid
PubChem CID23647825
Molecular FormulaC29H30FN3O5
Molecular Weight519.57 g/mol
Exact Mass519.22
IUPAC Name4-[[(2S,4S)-4-fluoro-1-[2-[3-methyl-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidin-2-yl]methoxy]benzoic acid
SMILESCc1ccccc1NC(=O)Nc1ccc(CC(=O)N2C[C@@H](F)C[C@H]2COc2ccc(C(=O)O)cc2)cc1C
InChIInChI=1S/C29H30FN3O5/c1-18-5-3-4-6-25(18)31-29(37)32-26-12-7-20(13-19(26)2)14-27(34)33-16-22(30)15-23(33)17-38-24-10-8-21(9-11-24)28(35)36/h3-13,22-23H,14-17H2,1-2H3,(H,35,36)(H2,31,32,37)/t22-,23-/m0/s1
InChIKeyFHRCPGGLVYYPQM-GOTSBHOMSA-N
XLogP5.21
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.57
LogP ≤ 55.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[(2S,4S)-4-fluoro-1-[2-[3-methyl-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidin-2-yl]methoxy]benzoic acid?
The IUPAC name of 4-[[(2S,4S)-4-fluoro-1-[2-[3-methyl-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidin-2-yl]methoxy]benzoic acid (CID 23647825) is 4-[[(2S,4S)-4-fluoro-1-[2-[3-methyl-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidin-2-yl]methoxy]benzoic acid.
What is the SMILES notation for 4-[[(2S,4S)-4-fluoro-1-[2-[3-methyl-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidin-2-yl]methoxy]benzoic acid?
The canonical SMILES for 4-[[(2S,4S)-4-fluoro-1-[2-[3-methyl-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidin-2-yl]methoxy]benzoic acid is Cc1ccccc1NC(=O)Nc1ccc(CC(=O)N2C[C@@H](F)C[C@H]2COc2ccc(C(=O)O)cc2)cc1C.
What is the InChIKey of 4-[[(2S,4S)-4-fluoro-1-[2-[3-methyl-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidin-2-yl]methoxy]benzoic acid?
The InChIKey is FHRCPGGLVYYPQM-GOTSBHOMSA-N. The full InChI is InChI=1S/C29H30FN3O5/c1-18-5-3-4-6-25(18)31-29(37)32-26-12-7-20(13-19(26)2)14-27(34)33-16-22(30)15-23(33)17-38-24-10-8-21(9-11-24)28(35)36/h3-13,22-23H,14-17H2,1-2H3,(H,35,36)(H2,31,32,37)/t22-,23-/m0/s1.
What are the key properties of 4-[[(2S,4S)-4-fluoro-1-[2-[3-methyl-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidin-2-yl]methoxy]benzoic acid?
4-[[(2S,4S)-4-fluoro-1-[2-[3-methyl-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidin-2-yl]methoxy]benzoic acid has a molecular weight of 519.57 g/mol, XLogP of 5.21, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2S,4S)-4-fluoro-1-[2-[3-methyl-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidin-2-yl]methoxy]benzoic acid is sourced from PubChem (CID 23647825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).