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

C31H34FN3O6 — CID 23647824

IUPAC4-[[(2S,4S)-4-fluoro-1-[2-[3-methoxy-4-[(2-propan-2-ylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidin-2-yl]methoxy]benzoic acid
SMILESCOc1cc(CC(=O)N2C[C@@H](F)C[C@H]2COc2ccc(C(=O)O)cc2)ccc1NC(=O)Nc1ccccc1C(C)C
InChIInChI=1S/C31H34FN3O6/c1-19(2)25-6-4-5-7-26(25)33-31(39)34-27-13-8-20(14-28(27)40-3)15-29(36)35-17-22(32)16-23(35)18-41-24-11-9-21(10-12-24)30(37)38/h4-14,19,22-23H,15-18H2,1-3H3,(H,37,38)(H2,33,34,39)/t22-,23-/m0/s1
InChIKeyMSLKEFBOXBUEPF-GOTSBHOMSA-N
MW563.63 g/mol
LogP5.72
Rot. Bonds10

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

4-[[(2S,4S)-4-fluoro-1-[2-[3-methoxy-4-[(2-propan-2-ylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidin-2-yl]methoxy]benzoic acid (PubChem CID 23647824) has the molecular formula C31H34FN3O6 and a molecular weight of 563.63 g/mol. Its IUPAC name is 4-[[(2S,4S)-4-fluoro-1-[2-[3-methoxy-4-[(2-propan-2-ylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidin-2-yl]methoxy]benzoic acid.

Molecular Properties

Compound Name4-[[(2S,4S)-4-fluoro-1-[2-[3-methoxy-4-[(2-propan-2-ylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidin-2-yl]methoxy]benzoic acid
PubChem CID23647824
Molecular FormulaC31H34FN3O6
Molecular Weight563.63 g/mol
Exact Mass563.24
IUPAC Name4-[[(2S,4S)-4-fluoro-1-[2-[3-methoxy-4-[(2-propan-2-ylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidin-2-yl]methoxy]benzoic acid
SMILESCOc1cc(CC(=O)N2C[C@@H](F)C[C@H]2COc2ccc(C(=O)O)cc2)ccc1NC(=O)Nc1ccccc1C(C)C
InChIInChI=1S/C31H34FN3O6/c1-19(2)25-6-4-5-7-26(25)33-31(39)34-27-13-8-20(14-28(27)40-3)15-29(36)35-17-22(32)16-23(35)18-41-24-11-9-21(10-12-24)30(37)38/h4-14,19,22-23H,15-18H2,1-3H3,(H,37,38)(H2,33,34,39)/t22-,23-/m0/s1
InChIKeyMSLKEFBOXBUEPF-GOTSBHOMSA-N
XLogP5.72
TPSA117.20 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.63
LogP ≤ 55.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 4-[[(2S,4S)-4-fluoro-1-[2-[3-methoxy-4-[(2-propan-2-ylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidin-2-yl]methoxy]benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[(2S,4S)-4-fluoro-1-[2-[3-methoxy-4-[(2-propan-2-ylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidin-2-yl]methoxy]benzoic acid?
The IUPAC name of 4-[[(2S,4S)-4-fluoro-1-[2-[3-methoxy-4-[(2-propan-2-ylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidin-2-yl]methoxy]benzoic acid (CID 23647824) is 4-[[(2S,4S)-4-fluoro-1-[2-[3-methoxy-4-[(2-propan-2-ylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidin-2-yl]methoxy]benzoic acid.
What is the SMILES notation for 4-[[(2S,4S)-4-fluoro-1-[2-[3-methoxy-4-[(2-propan-2-ylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidin-2-yl]methoxy]benzoic acid?
The canonical SMILES for 4-[[(2S,4S)-4-fluoro-1-[2-[3-methoxy-4-[(2-propan-2-ylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidin-2-yl]methoxy]benzoic acid is COc1cc(CC(=O)N2C[C@@H](F)C[C@H]2COc2ccc(C(=O)O)cc2)ccc1NC(=O)Nc1ccccc1C(C)C.
What is the InChIKey of 4-[[(2S,4S)-4-fluoro-1-[2-[3-methoxy-4-[(2-propan-2-ylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidin-2-yl]methoxy]benzoic acid?
The InChIKey is MSLKEFBOXBUEPF-GOTSBHOMSA-N. The full InChI is InChI=1S/C31H34FN3O6/c1-19(2)25-6-4-5-7-26(25)33-31(39)34-27-13-8-20(14-28(27)40-3)15-29(36)35-17-22(32)16-23(35)18-41-24-11-9-21(10-12-24)30(37)38/h4-14,19,22-23H,15-18H2,1-3H3,(H,37,38)(H2,33,34,39)/t22-,23-/m0/s1.
What are the key properties of 4-[[(2S,4S)-4-fluoro-1-[2-[3-methoxy-4-[(2-propan-2-ylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidin-2-yl]methoxy]benzoic acid?
4-[[(2S,4S)-4-fluoro-1-[2-[3-methoxy-4-[(2-propan-2-ylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidin-2-yl]methoxy]benzoic acid has a molecular weight of 563.63 g/mol, XLogP of 5.72, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2S,4S)-4-fluoro-1-[2-[3-methoxy-4-[(2-propan-2-ylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidin-2-yl]methoxy]benzoic acid is sourced from PubChem (CID 23647824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).