3-[[2,2-difluoro-4-[[(2S)-1-[(2S)-3-methyl-2-(3-phenylpropanoylamino)butanoyl]pyrrolidine-2-carbonyl]amino]-3-oxo-5-phenylpentanoyl]amino]benzoic acid

C37H40F2N4O7 — CID 10259109

IUPAC3-[[2,2-difluoro-4-[[(2S)-1-[(2S)-3-methyl-2-(3-phenylpropanoylamino)butanoyl]pyrrolidine-2-carbonyl]amino]-3-oxo-5-phenylpentanoyl]amino]benzoic acid
SMILESCC(C)[C@H](NC(=O)CCc1ccccc1)C(=O)N1CCC[C@H]1C(=O)NC(Cc1ccccc1)C(=O)C(F)(F)C(=O)Nc1cccc(C(=O)O)c1
InChIInChI=1S/C37H40F2N4O7/c1-23(2)31(42-30(44)19-18-24-11-5-3-6-12-24)34(47)43-20-10-17-29(43)33(46)41-28(21-25-13-7-4-8-14-25)32(45)37(38,39)36(50)40-27-16-9-15-26(22-27)35(48)49/h3-9,11-16,22-23,28-29,31H,10,17-21H2,1-2H3,(H,40,50)(H,41,46)(H,42,44)(H,48,49)/t28?,29-,31-/m0/s1
InChIKeyCJWDWGZIJACCDA-DSMFHGBCSA-N
MW690.74 g/mol
LogP4.02
Rot. Bonds15

About 3-[[2,2-difluoro-4-[[(2S)-1-[(2S)-3-methyl-2-(3-phenylpropanoylamino)butanoyl]pyrrolidine-2-carbonyl]amino]-3-oxo-5-phenylpentanoyl]amino]benzoic acid

3-[[2,2-difluoro-4-[[(2S)-1-[(2S)-3-methyl-2-(3-phenylpropanoylamino)butanoyl]pyrrolidine-2-carbonyl]amino]-3-oxo-5-phenylpentanoyl]amino]benzoic acid (PubChem CID 10259109) has the molecular formula C37H40F2N4O7 and a molecular weight of 690.74 g/mol. Its IUPAC name is 3-[[2,2-difluoro-4-[[(2S)-1-[(2S)-3-methyl-2-(3-phenylpropanoylamino)butanoyl]pyrrolidine-2-carbonyl]amino]-3-oxo-5-phenylpentanoyl]amino]benzoic acid.

Molecular Properties

Compound Name3-[[2,2-difluoro-4-[[(2S)-1-[(2S)-3-methyl-2-(3-phenylpropanoylamino)butanoyl]pyrrolidine-2-carbonyl]amino]-3-oxo-5-phenylpentanoyl]amino]benzoic acid
PubChem CID10259109
Molecular FormulaC37H40F2N4O7
Molecular Weight690.74 g/mol
Exact Mass690.29
IUPAC Name3-[[2,2-difluoro-4-[[(2S)-1-[(2S)-3-methyl-2-(3-phenylpropanoylamino)butanoyl]pyrrolidine-2-carbonyl]amino]-3-oxo-5-phenylpentanoyl]amino]benzoic acid
SMILESCC(C)[C@H](NC(=O)CCc1ccccc1)C(=O)N1CCC[C@H]1C(=O)NC(Cc1ccccc1)C(=O)C(F)(F)C(=O)Nc1cccc(C(=O)O)c1
InChIInChI=1S/C37H40F2N4O7/c1-23(2)31(42-30(44)19-18-24-11-5-3-6-12-24)34(47)43-20-10-17-29(43)33(46)41-28(21-25-13-7-4-8-14-25)32(45)37(38,39)36(50)40-27-16-9-15-26(22-27)35(48)49/h3-9,11-16,22-23,28-29,31H,10,17-21H2,1-2H3,(H,40,50)(H,41,46)(H,42,44)(H,48,49)/t28?,29-,31-/m0/s1
InChIKeyCJWDWGZIJACCDA-DSMFHGBCSA-N
XLogP4.02
TPSA161.98 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500690.74
LogP ≤ 54.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[2,2-difluoro-4-[[(2S)-1-[(2S)-3-methyl-2-(3-phenylpropanoylamino)butanoyl]pyrrolidine-2-carbonyl]amino]-3-oxo-5-phenylpentanoyl]amino]benzoic acid?
The IUPAC name of 3-[[2,2-difluoro-4-[[(2S)-1-[(2S)-3-methyl-2-(3-phenylpropanoylamino)butanoyl]pyrrolidine-2-carbonyl]amino]-3-oxo-5-phenylpentanoyl]amino]benzoic acid (CID 10259109) is 3-[[2,2-difluoro-4-[[(2S)-1-[(2S)-3-methyl-2-(3-phenylpropanoylamino)butanoyl]pyrrolidine-2-carbonyl]amino]-3-oxo-5-phenylpentanoyl]amino]benzoic acid.
What is the SMILES notation for 3-[[2,2-difluoro-4-[[(2S)-1-[(2S)-3-methyl-2-(3-phenylpropanoylamino)butanoyl]pyrrolidine-2-carbonyl]amino]-3-oxo-5-phenylpentanoyl]amino]benzoic acid?
The canonical SMILES for 3-[[2,2-difluoro-4-[[(2S)-1-[(2S)-3-methyl-2-(3-phenylpropanoylamino)butanoyl]pyrrolidine-2-carbonyl]amino]-3-oxo-5-phenylpentanoyl]amino]benzoic acid is CC(C)[C@H](NC(=O)CCc1ccccc1)C(=O)N1CCC[C@H]1C(=O)NC(Cc1ccccc1)C(=O)C(F)(F)C(=O)Nc1cccc(C(=O)O)c1.
What is the InChIKey of 3-[[2,2-difluoro-4-[[(2S)-1-[(2S)-3-methyl-2-(3-phenylpropanoylamino)butanoyl]pyrrolidine-2-carbonyl]amino]-3-oxo-5-phenylpentanoyl]amino]benzoic acid?
The InChIKey is CJWDWGZIJACCDA-DSMFHGBCSA-N. The full InChI is InChI=1S/C37H40F2N4O7/c1-23(2)31(42-30(44)19-18-24-11-5-3-6-12-24)34(47)43-20-10-17-29(43)33(46)41-28(21-25-13-7-4-8-14-25)32(45)37(38,39)36(50)40-27-16-9-15-26(22-27)35(48)49/h3-9,11-16,22-23,28-29,31H,10,17-21H2,1-2H3,(H,40,50)(H,41,46)(H,42,44)(H,48,49)/t28?,29-,31-/m0/s1.
What are the key properties of 3-[[2,2-difluoro-4-[[(2S)-1-[(2S)-3-methyl-2-(3-phenylpropanoylamino)butanoyl]pyrrolidine-2-carbonyl]amino]-3-oxo-5-phenylpentanoyl]amino]benzoic acid?
3-[[2,2-difluoro-4-[[(2S)-1-[(2S)-3-methyl-2-(3-phenylpropanoylamino)butanoyl]pyrrolidine-2-carbonyl]amino]-3-oxo-5-phenylpentanoyl]amino]benzoic acid has a molecular weight of 690.74 g/mol, XLogP of 4.02, 15 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2,2-difluoro-4-[[(2S)-1-[(2S)-3-methyl-2-(3-phenylpropanoylamino)butanoyl]pyrrolidine-2-carbonyl]amino]-3-oxo-5-phenylpentanoyl]amino]benzoic acid is sourced from PubChem (CID 10259109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).