2-(2-fluorophenyl)-1-[2-[[3-(2-methoxy-2-oxoethyl)phenyl]carbamoylamino]acetyl]-5-(2-methylpropylcarbamoyl)pyrrolidine-3-carboxylic acid

C28H33FN4O7 — CID 19709526

IUPAC2-(2-fluorophenyl)-1-[2-[[3-(2-methoxy-2-oxoethyl)phenyl]carbamoylamino]acetyl]-5-(2-methylpropylcarbamoyl)pyrrolidine-3-carboxylic acid
SMILESCOC(=O)Cc1cccc(NC(=O)NCC(=O)N2C(C(=O)NCC(C)C)CC(C(=O)O)C2c2ccccc2F)c1
InChIInChI=1S/C28H33FN4O7/c1-16(2)14-30-26(36)22-13-20(27(37)38)25(19-9-4-5-10-21(19)29)33(22)23(34)15-31-28(39)32-18-8-6-7-17(11-18)12-24(35)40-3/h4-11,16,20,22,25H,12-15H2,1-3H3,(H,30,36)(H,37,38)(H2,31,32,39)
InChIKeyAQONYQOIYVNGNT-UHFFFAOYSA-N
MW556.59 g/mol
LogP2.48
Rot. Bonds10

About 2-(2-fluorophenyl)-1-[2-[[3-(2-methoxy-2-oxoethyl)phenyl]carbamoylamino]acetyl]-5-(2-methylpropylcarbamoyl)pyrrolidine-3-carboxylic acid

2-(2-fluorophenyl)-1-[2-[[3-(2-methoxy-2-oxoethyl)phenyl]carbamoylamino]acetyl]-5-(2-methylpropylcarbamoyl)pyrrolidine-3-carboxylic acid (PubChem CID 19709526) has the molecular formula C28H33FN4O7 and a molecular weight of 556.59 g/mol. Its IUPAC name is 2-(2-fluorophenyl)-1-[2-[[3-(2-methoxy-2-oxoethyl)phenyl]carbamoylamino]acetyl]-5-(2-methylpropylcarbamoyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name2-(2-fluorophenyl)-1-[2-[[3-(2-methoxy-2-oxoethyl)phenyl]carbamoylamino]acetyl]-5-(2-methylpropylcarbamoyl)pyrrolidine-3-carboxylic acid
PubChem CID19709526
Molecular FormulaC28H33FN4O7
Molecular Weight556.59 g/mol
Exact Mass556.23
IUPAC Name2-(2-fluorophenyl)-1-[2-[[3-(2-methoxy-2-oxoethyl)phenyl]carbamoylamino]acetyl]-5-(2-methylpropylcarbamoyl)pyrrolidine-3-carboxylic acid
SMILESCOC(=O)Cc1cccc(NC(=O)NCC(=O)N2C(C(=O)NCC(C)C)CC(C(=O)O)C2c2ccccc2F)c1
InChIInChI=1S/C28H33FN4O7/c1-16(2)14-30-26(36)22-13-20(27(37)38)25(19-9-4-5-10-21(19)29)33(22)23(34)15-31-28(39)32-18-8-6-7-17(11-18)12-24(35)40-3/h4-11,16,20,22,25H,12-15H2,1-3H3,(H,30,36)(H,37,38)(H2,31,32,39)
InChIKeyAQONYQOIYVNGNT-UHFFFAOYSA-N
XLogP2.48
TPSA154.14 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.59
LogP ≤ 52.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

RP-69758
CID 9847721
Nle-D-I-based peptidomimetic ligand, 35
CID 23644713
Nle-D-I-based peptidomimetic ligand, 23
CID 23647445
Nle-D-I-based peptidomimetic ligand, 24
CID 23647446
6-(3-methylbutylamino)-5-[[(2S)-1-[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidine-2-carbonyl]amino]-6-oxohexanoic acid
CID 11753632
5-{(S)-2-[1-Benzyl-3-(3-carboxymethyl-phenylcarbamoyl)-3,3-difluoro-2-oxo-propylcarbamoyl]-pyrrolidin-1-yl}-4-tert-butoxycarbonylamino-5-oxo-pentanoic acid
CID 44383473
methyl (1S,3R,3aS,6aR)-3-benzyl-1-[[(4-fluorophenyl)carbamoyl-methylamino]methyl]-5-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate;2,2,2-trifluoroacetic acid
CID 44247209
methyl (1S,3R,3aS,6aR)-3-benzyl-1-[[ethyl(phenylcarbamoyl)amino]methyl]-5-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate;2,2,2-trifluoroacetic acid
CID 44247227
methyl (1S,3R,3aS,6aR)-3-benzyl-5-methyl-1-[[methyl(phenylcarbamoyl)amino]methyl]-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate;2,2,2-trifluoroacetic acid
CID 44247199
1-[2-[[3-(Carboxymethyl)phenyl]carbamoylamino]acetyl]-2-(2-fluorophenyl)-5-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
CID 44211990
Aseripide
CID 10437056
3-(1-(2-((2-Fluorophenyl)amino)-2-oxoethyl)-2,5-dioxo-4-phenylimidazolidin-4-yl)propanoic acid
CID 16958373

Frequently Asked Questions

What is the IUPAC name of 2-(2-fluorophenyl)-1-[2-[[3-(2-methoxy-2-oxoethyl)phenyl]carbamoylamino]acetyl]-5-(2-methylpropylcarbamoyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 2-(2-fluorophenyl)-1-[2-[[3-(2-methoxy-2-oxoethyl)phenyl]carbamoylamino]acetyl]-5-(2-methylpropylcarbamoyl)pyrrolidine-3-carboxylic acid (CID 19709526) is 2-(2-fluorophenyl)-1-[2-[[3-(2-methoxy-2-oxoethyl)phenyl]carbamoylamino]acetyl]-5-(2-methylpropylcarbamoyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 2-(2-fluorophenyl)-1-[2-[[3-(2-methoxy-2-oxoethyl)phenyl]carbamoylamino]acetyl]-5-(2-methylpropylcarbamoyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 2-(2-fluorophenyl)-1-[2-[[3-(2-methoxy-2-oxoethyl)phenyl]carbamoylamino]acetyl]-5-(2-methylpropylcarbamoyl)pyrrolidine-3-carboxylic acid is COC(=O)Cc1cccc(NC(=O)NCC(=O)N2C(C(=O)NCC(C)C)CC(C(=O)O)C2c2ccccc2F)c1.
What is the InChIKey of 2-(2-fluorophenyl)-1-[2-[[3-(2-methoxy-2-oxoethyl)phenyl]carbamoylamino]acetyl]-5-(2-methylpropylcarbamoyl)pyrrolidine-3-carboxylic acid?
The InChIKey is AQONYQOIYVNGNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33FN4O7/c1-16(2)14-30-26(36)22-13-20(27(37)38)25(19-9-4-5-10-21(19)29)33(22)23(34)15-31-28(39)32-18-8-6-7-17(11-18)12-24(35)40-3/h4-11,16,20,22,25H,12-15H2,1-3H3,(H,30,36)(H,37,38)(H2,31,32,39).
What are the key properties of 2-(2-fluorophenyl)-1-[2-[[3-(2-methoxy-2-oxoethyl)phenyl]carbamoylamino]acetyl]-5-(2-methylpropylcarbamoyl)pyrrolidine-3-carboxylic acid?
2-(2-fluorophenyl)-1-[2-[[3-(2-methoxy-2-oxoethyl)phenyl]carbamoylamino]acetyl]-5-(2-methylpropylcarbamoyl)pyrrolidine-3-carboxylic acid has a molecular weight of 556.59 g/mol, XLogP of 2.48, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-fluorophenyl)-1-[2-[[3-(2-methoxy-2-oxoethyl)phenyl]carbamoylamino]acetyl]-5-(2-methylpropylcarbamoyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 19709526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).