methyl (2R,5S)-2-[(4-fluorophenyl)methyl]-6-methyl-5-[(3-methyl-2H-pyrrole-5-carbonyl)amino]-4-oxoheptanoate

C22H27FN2O4 — CID 142046224

IUPACmethyl (2R,5S)-2-[(4-fluorophenyl)methyl]-6-methyl-5-[(3-methyl-2H-pyrrole-5-carbonyl)amino]-4-oxoheptanoate
SMILESCOC(=O)[C@@H](CC(=O)[C@@H](NC(=O)C1=NCC(C)=C1)C(C)C)Cc1ccc(F)cc1
InChIInChI=1S/C22H27FN2O4/c1-13(2)20(25-21(27)18-9-14(3)12-24-18)19(26)11-16(22(28)29-4)10-15-5-7-17(23)8-6-15/h5-9,13,16,20H,10-12H2,1-4H3,(H,25,27)/t16-,20+/m1/s1
InChIKeyDIGRIFLKDCSFNR-UZLBHIALSA-N
MW402.47 g/mol
LogP2.66
Rot. Bonds9

About methyl (2R,5S)-2-[(4-fluorophenyl)methyl]-6-methyl-5-[(3-methyl-2H-pyrrole-5-carbonyl)amino]-4-oxoheptanoate

methyl (2R,5S)-2-[(4-fluorophenyl)methyl]-6-methyl-5-[(3-methyl-2H-pyrrole-5-carbonyl)amino]-4-oxoheptanoate (PubChem CID 142046224) has the molecular formula C22H27FN2O4 and a molecular weight of 402.47 g/mol. Its IUPAC name is methyl (2R,5S)-2-[(4-fluorophenyl)methyl]-6-methyl-5-[(3-methyl-2H-pyrrole-5-carbonyl)amino]-4-oxoheptanoate.

Molecular Properties

Compound Namemethyl (2R,5S)-2-[(4-fluorophenyl)methyl]-6-methyl-5-[(3-methyl-2H-pyrrole-5-carbonyl)amino]-4-oxoheptanoate
PubChem CID142046224
Molecular FormulaC22H27FN2O4
Molecular Weight402.47 g/mol
Exact Mass402.20
IUPAC Namemethyl (2R,5S)-2-[(4-fluorophenyl)methyl]-6-methyl-5-[(3-methyl-2H-pyrrole-5-carbonyl)amino]-4-oxoheptanoate
SMILESCOC(=O)[C@@H](CC(=O)[C@@H](NC(=O)C1=NCC(C)=C1)C(C)C)Cc1ccc(F)cc1
InChIInChI=1S/C22H27FN2O4/c1-13(2)20(25-21(27)18-9-14(3)12-24-18)19(26)11-16(22(28)29-4)10-15-5-7-17(23)8-6-15/h5-9,13,16,20H,10-12H2,1-4H3,(H,25,27)/t16-,20+/m1/s1
InChIKeyDIGRIFLKDCSFNR-UZLBHIALSA-N
XLogP2.66
TPSA84.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.47
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl (2R,5S)-2-[(4-fluorophenyl)methyl]-6-methyl-5-[(3-methyl-2H-pyrrole-5-carbonyl)amino]-4-oxoheptanoate?
The IUPAC name of methyl (2R,5S)-2-[(4-fluorophenyl)methyl]-6-methyl-5-[(3-methyl-2H-pyrrole-5-carbonyl)amino]-4-oxoheptanoate (CID 142046224) is methyl (2R,5S)-2-[(4-fluorophenyl)methyl]-6-methyl-5-[(3-methyl-2H-pyrrole-5-carbonyl)amino]-4-oxoheptanoate.
What is the SMILES notation for methyl (2R,5S)-2-[(4-fluorophenyl)methyl]-6-methyl-5-[(3-methyl-2H-pyrrole-5-carbonyl)amino]-4-oxoheptanoate?
The canonical SMILES for methyl (2R,5S)-2-[(4-fluorophenyl)methyl]-6-methyl-5-[(3-methyl-2H-pyrrole-5-carbonyl)amino]-4-oxoheptanoate is COC(=O)[C@@H](CC(=O)[C@@H](NC(=O)C1=NCC(C)=C1)C(C)C)Cc1ccc(F)cc1.
What is the InChIKey of methyl (2R,5S)-2-[(4-fluorophenyl)methyl]-6-methyl-5-[(3-methyl-2H-pyrrole-5-carbonyl)amino]-4-oxoheptanoate?
The InChIKey is DIGRIFLKDCSFNR-UZLBHIALSA-N. The full InChI is InChI=1S/C22H27FN2O4/c1-13(2)20(25-21(27)18-9-14(3)12-24-18)19(26)11-16(22(28)29-4)10-15-5-7-17(23)8-6-15/h5-9,13,16,20H,10-12H2,1-4H3,(H,25,27)/t16-,20+/m1/s1.
What are the key properties of methyl (2R,5S)-2-[(4-fluorophenyl)methyl]-6-methyl-5-[(3-methyl-2H-pyrrole-5-carbonyl)amino]-4-oxoheptanoate?
methyl (2R,5S)-2-[(4-fluorophenyl)methyl]-6-methyl-5-[(3-methyl-2H-pyrrole-5-carbonyl)amino]-4-oxoheptanoate has a molecular weight of 402.47 g/mol, XLogP of 2.66, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,5S)-2-[(4-fluorophenyl)methyl]-6-methyl-5-[(3-methyl-2H-pyrrole-5-carbonyl)amino]-4-oxoheptanoate is sourced from PubChem (CID 142046224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).