4-[[(2S,4S)-1-[2-[5-chloro-2-methyl-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-4-fluoropyrrolidin-2-yl]methoxy]benzoic acid

C29H29ClFN3O5 — CID 44588482

IUPAC4-[[(2S,4S)-1-[2-[5-chloro-2-methyl-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-4-fluoropyrrolidin-2-yl]methoxy]benzoic acid
SMILESCc1cc(NC(=O)Nc2ccccc2C)c(Cl)cc1CC(=O)N1C[C@@H](F)C[C@H]1COc1ccc(C(=O)O)cc1
InChIInChI=1S/C29H29ClFN3O5/c1-17-5-3-4-6-25(17)32-29(38)33-26-11-18(2)20(12-24(26)30)13-27(35)34-15-21(31)14-22(34)16-39-23-9-7-19(8-10-23)28(36)37/h3-12,21-22H,13-16H2,1-2H3,(H,36,37)(H2,32,33,38)/t21-,22-/m0/s1
InChIKeyDOJRXKAOYCDVRA-VXKWHMMOSA-N
MW554.02 g/mol
LogP5.86
Rot. Bonds8

About 4-[[(2S,4S)-1-[2-[5-chloro-2-methyl-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-4-fluoropyrrolidin-2-yl]methoxy]benzoic acid

4-[[(2S,4S)-1-[2-[5-chloro-2-methyl-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-4-fluoropyrrolidin-2-yl]methoxy]benzoic acid (PubChem CID 44588482) has the molecular formula C29H29ClFN3O5 and a molecular weight of 554.02 g/mol. Its IUPAC name is 4-[[(2S,4S)-1-[2-[5-chloro-2-methyl-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-4-fluoropyrrolidin-2-yl]methoxy]benzoic acid.

Molecular Properties

Compound Name4-[[(2S,4S)-1-[2-[5-chloro-2-methyl-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-4-fluoropyrrolidin-2-yl]methoxy]benzoic acid
PubChem CID44588482
Molecular FormulaC29H29ClFN3O5
Molecular Weight554.02 g/mol
Exact Mass553.18
IUPAC Name4-[[(2S,4S)-1-[2-[5-chloro-2-methyl-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-4-fluoropyrrolidin-2-yl]methoxy]benzoic acid
SMILESCc1cc(NC(=O)Nc2ccccc2C)c(Cl)cc1CC(=O)N1C[C@@H](F)C[C@H]1COc1ccc(C(=O)O)cc1
InChIInChI=1S/C29H29ClFN3O5/c1-17-5-3-4-6-25(17)32-29(38)33-26-11-18(2)20(12-24(26)30)13-27(35)34-15-21(31)14-22(34)16-39-23-9-7-19(8-10-23)28(36)37/h3-12,21-22H,13-16H2,1-2H3,(H,36,37)(H2,32,33,38)/t21-,22-/m0/s1
InChIKeyDOJRXKAOYCDVRA-VXKWHMMOSA-N
XLogP5.86
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.02
LogP ≤ 55.86
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-[5-chloro-2-methyl-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-4-fluoropyrrolidin-2-yl]methoxy]benzoic acid?
The IUPAC name of 4-[[(2S,4S)-1-[2-[5-chloro-2-methyl-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-4-fluoropyrrolidin-2-yl]methoxy]benzoic acid (CID 44588482) is 4-[[(2S,4S)-1-[2-[5-chloro-2-methyl-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-4-fluoropyrrolidin-2-yl]methoxy]benzoic acid.
What is the SMILES notation for 4-[[(2S,4S)-1-[2-[5-chloro-2-methyl-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-4-fluoropyrrolidin-2-yl]methoxy]benzoic acid?
The canonical SMILES for 4-[[(2S,4S)-1-[2-[5-chloro-2-methyl-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-4-fluoropyrrolidin-2-yl]methoxy]benzoic acid is Cc1cc(NC(=O)Nc2ccccc2C)c(Cl)cc1CC(=O)N1C[C@@H](F)C[C@H]1COc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[(2S,4S)-1-[2-[5-chloro-2-methyl-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-4-fluoropyrrolidin-2-yl]methoxy]benzoic acid?
The InChIKey is DOJRXKAOYCDVRA-VXKWHMMOSA-N. The full InChI is InChI=1S/C29H29ClFN3O5/c1-17-5-3-4-6-25(17)32-29(38)33-26-11-18(2)20(12-24(26)30)13-27(35)34-15-21(31)14-22(34)16-39-23-9-7-19(8-10-23)28(36)37/h3-12,21-22H,13-16H2,1-2H3,(H,36,37)(H2,32,33,38)/t21-,22-/m0/s1.
What are the key properties of 4-[[(2S,4S)-1-[2-[5-chloro-2-methyl-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-4-fluoropyrrolidin-2-yl]methoxy]benzoic acid?
4-[[(2S,4S)-1-[2-[5-chloro-2-methyl-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-4-fluoropyrrolidin-2-yl]methoxy]benzoic acid has a molecular weight of 554.02 g/mol, XLogP of 5.86, 8 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-[5-chloro-2-methyl-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-4-fluoropyrrolidin-2-yl]methoxy]benzoic acid is sourced from PubChem (CID 44588482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).