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

C31H34FN3O5 — CID 23647827

IUPAC4-[[(2S,4S)-4-fluoro-1-[2-[4-[(2-methylphenyl)carbamoylamino]-3-propan-2-ylphenyl]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(C)C
InChIInChI=1S/C31H34FN3O5/c1-19(2)26-14-21(8-13-28(26)34-31(39)33-27-7-5-4-6-20(27)3)15-29(36)35-17-23(32)16-24(35)18-40-25-11-9-22(10-12-25)30(37)38/h4-14,19,23-24H,15-18H2,1-3H3,(H,37,38)(H2,33,34,39)/t23-,24-/m0/s1
InChIKeyLHLHKPCPTPRBAT-ZEQRLZLVSA-N
MW547.63 g/mol
LogP6.02
Rot. Bonds9

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

4-[[(2S,4S)-4-fluoro-1-[2-[4-[(2-methylphenyl)carbamoylamino]-3-propan-2-ylphenyl]acetyl]pyrrolidin-2-yl]methoxy]benzoic acid (PubChem CID 23647827) has the molecular formula C31H34FN3O5 and a molecular weight of 547.63 g/mol. Its IUPAC name is 4-[[(2S,4S)-4-fluoro-1-[2-[4-[(2-methylphenyl)carbamoylamino]-3-propan-2-ylphenyl]acetyl]pyrrolidin-2-yl]methoxy]benzoic acid.

Molecular Properties

Compound Name4-[[(2S,4S)-4-fluoro-1-[2-[4-[(2-methylphenyl)carbamoylamino]-3-propan-2-ylphenyl]acetyl]pyrrolidin-2-yl]methoxy]benzoic acid
PubChem CID23647827
Molecular FormulaC31H34FN3O5
Molecular Weight547.63 g/mol
Exact Mass547.25
IUPAC Name4-[[(2S,4S)-4-fluoro-1-[2-[4-[(2-methylphenyl)carbamoylamino]-3-propan-2-ylphenyl]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(C)C
InChIInChI=1S/C31H34FN3O5/c1-19(2)26-14-21(8-13-28(26)34-31(39)33-27-7-5-4-6-20(27)3)15-29(36)35-17-23(32)16-24(35)18-40-25-11-9-22(10-12-25)30(37)38/h4-14,19,23-24H,15-18H2,1-3H3,(H,37,38)(H2,33,34,39)/t23-,24-/m0/s1
InChIKeyLHLHKPCPTPRBAT-ZEQRLZLVSA-N
XLogP6.02
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.63
LogP ≤ 56.02
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-[4-[(2-methylphenyl)carbamoylamino]-3-propan-2-ylphenyl]acetyl]pyrrolidin-2-yl]methoxy]benzoic acid?
The IUPAC name of 4-[[(2S,4S)-4-fluoro-1-[2-[4-[(2-methylphenyl)carbamoylamino]-3-propan-2-ylphenyl]acetyl]pyrrolidin-2-yl]methoxy]benzoic acid (CID 23647827) is 4-[[(2S,4S)-4-fluoro-1-[2-[4-[(2-methylphenyl)carbamoylamino]-3-propan-2-ylphenyl]acetyl]pyrrolidin-2-yl]methoxy]benzoic acid.
What is the SMILES notation for 4-[[(2S,4S)-4-fluoro-1-[2-[4-[(2-methylphenyl)carbamoylamino]-3-propan-2-ylphenyl]acetyl]pyrrolidin-2-yl]methoxy]benzoic acid?
The canonical SMILES for 4-[[(2S,4S)-4-fluoro-1-[2-[4-[(2-methylphenyl)carbamoylamino]-3-propan-2-ylphenyl]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(C)C.
What is the InChIKey of 4-[[(2S,4S)-4-fluoro-1-[2-[4-[(2-methylphenyl)carbamoylamino]-3-propan-2-ylphenyl]acetyl]pyrrolidin-2-yl]methoxy]benzoic acid?
The InChIKey is LHLHKPCPTPRBAT-ZEQRLZLVSA-N. The full InChI is InChI=1S/C31H34FN3O5/c1-19(2)26-14-21(8-13-28(26)34-31(39)33-27-7-5-4-6-20(27)3)15-29(36)35-17-23(32)16-24(35)18-40-25-11-9-22(10-12-25)30(37)38/h4-14,19,23-24H,15-18H2,1-3H3,(H,37,38)(H2,33,34,39)/t23-,24-/m0/s1.
What are the key properties of 4-[[(2S,4S)-4-fluoro-1-[2-[4-[(2-methylphenyl)carbamoylamino]-3-propan-2-ylphenyl]acetyl]pyrrolidin-2-yl]methoxy]benzoic acid?
4-[[(2S,4S)-4-fluoro-1-[2-[4-[(2-methylphenyl)carbamoylamino]-3-propan-2-ylphenyl]acetyl]pyrrolidin-2-yl]methoxy]benzoic acid has a molecular weight of 547.63 g/mol, XLogP of 6.02, 9 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-[4-[(2-methylphenyl)carbamoylamino]-3-propan-2-ylphenyl]acetyl]pyrrolidin-2-yl]methoxy]benzoic acid is sourced from PubChem (CID 23647827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).