4-[[(2S,4S)-1-[2-[3-ethyl-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-4-fluoropyrrolidin-2-yl]methoxy]benzoic acid

C30H32FN3O5 — CID 23647826

IUPAC4-[[(2S,4S)-1-[2-[3-ethyl-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-4-fluoropyrrolidin-2-yl]methoxy]benzoic acid
SMILESCCc1cc(CC(=O)N2C[C@@H](F)C[C@H]2COc2ccc(C(=O)O)cc2)ccc1NC(=O)Nc1ccccc1C
InChIInChI=1S/C30H32FN3O5/c1-3-21-14-20(8-13-27(21)33-30(38)32-26-7-5-4-6-19(26)2)15-28(35)34-17-23(31)16-24(34)18-39-25-11-9-22(10-12-25)29(36)37/h4-14,23-24H,3,15-18H2,1-2H3,(H,36,37)(H2,32,33,38)/t23-,24-/m0/s1
InChIKeyXWUZBYZNZYQJKF-ZEQRLZLVSA-N
MW533.60 g/mol
LogP5.46
Rot. Bonds9

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

4-[[(2S,4S)-1-[2-[3-ethyl-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-4-fluoropyrrolidin-2-yl]methoxy]benzoic acid (PubChem CID 23647826) has the molecular formula C30H32FN3O5 and a molecular weight of 533.60 g/mol. Its IUPAC name is 4-[[(2S,4S)-1-[2-[3-ethyl-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-4-fluoropyrrolidin-2-yl]methoxy]benzoic acid.

Molecular Properties

Compound Name4-[[(2S,4S)-1-[2-[3-ethyl-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-4-fluoropyrrolidin-2-yl]methoxy]benzoic acid
PubChem CID23647826
Molecular FormulaC30H32FN3O5
Molecular Weight533.60 g/mol
Exact Mass533.23
IUPAC Name4-[[(2S,4S)-1-[2-[3-ethyl-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-4-fluoropyrrolidin-2-yl]methoxy]benzoic acid
SMILESCCc1cc(CC(=O)N2C[C@@H](F)C[C@H]2COc2ccc(C(=O)O)cc2)ccc1NC(=O)Nc1ccccc1C
InChIInChI=1S/C30H32FN3O5/c1-3-21-14-20(8-13-27(21)33-30(38)32-26-7-5-4-6-19(26)2)15-28(35)34-17-23(31)16-24(34)18-39-25-11-9-22(10-12-25)29(36)37/h4-14,23-24H,3,15-18H2,1-2H3,(H,36,37)(H2,32,33,38)/t23-,24-/m0/s1
InChIKeyXWUZBYZNZYQJKF-ZEQRLZLVSA-N
XLogP5.46
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.60
LogP ≤ 55.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[(2S,4S)-1-[2-[3-ethyl-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-4-fluoropyrrolidin-2-yl]methoxy]benzoic acid?
The IUPAC name of 4-[[(2S,4S)-1-[2-[3-ethyl-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-4-fluoropyrrolidin-2-yl]methoxy]benzoic acid (CID 23647826) is 4-[[(2S,4S)-1-[2-[3-ethyl-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-4-fluoropyrrolidin-2-yl]methoxy]benzoic acid.
What is the SMILES notation for 4-[[(2S,4S)-1-[2-[3-ethyl-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-4-fluoropyrrolidin-2-yl]methoxy]benzoic acid?
The canonical SMILES for 4-[[(2S,4S)-1-[2-[3-ethyl-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-4-fluoropyrrolidin-2-yl]methoxy]benzoic acid is CCc1cc(CC(=O)N2C[C@@H](F)C[C@H]2COc2ccc(C(=O)O)cc2)ccc1NC(=O)Nc1ccccc1C.
What is the InChIKey of 4-[[(2S,4S)-1-[2-[3-ethyl-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-4-fluoropyrrolidin-2-yl]methoxy]benzoic acid?
The InChIKey is XWUZBYZNZYQJKF-ZEQRLZLVSA-N. The full InChI is InChI=1S/C30H32FN3O5/c1-3-21-14-20(8-13-27(21)33-30(38)32-26-7-5-4-6-19(26)2)15-28(35)34-17-23(31)16-24(34)18-39-25-11-9-22(10-12-25)29(36)37/h4-14,23-24H,3,15-18H2,1-2H3,(H,36,37)(H2,32,33,38)/t23-,24-/m0/s1.
What are the key properties of 4-[[(2S,4S)-1-[2-[3-ethyl-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-4-fluoropyrrolidin-2-yl]methoxy]benzoic acid?
4-[[(2S,4S)-1-[2-[3-ethyl-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-4-fluoropyrrolidin-2-yl]methoxy]benzoic acid has a molecular weight of 533.60 g/mol, XLogP of 5.46, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2S,4S)-1-[2-[3-ethyl-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-4-fluoropyrrolidin-2-yl]methoxy]benzoic acid is sourced from PubChem (CID 23647826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).