(8R,11S,14R,17R)-14-benzyl-8-[(3,4-difluorophenyl)methyl]-3,6,9,12,15-pentaoxo-11-[[4-(trifluoromethyl)phenyl]methyl]-2,7,10,13,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carboxylic acid

C41H38F5N5O7 — CID 45141031

About (8R,11S,14R,17R)-14-benzyl-8-[(3,4-difluorophenyl)methyl]-3,6,9,12,15-pentaoxo-11-[[4-(trifluoromethyl)phenyl]methyl]-2,7,10,13,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carboxylic acid

(8R,11S,14R,17R)-14-benzyl-8-[(3,4-difluorophenyl)methyl]-3,6,9,12,15-pentaoxo-11-[[4-(trifluoromethyl)phenyl]methyl]-2,7,10,13,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carboxylic acid (PubChem CID 45141031) has the molecular formula C41H38F5N5O7 and a molecular weight of 807.77 g/mol. Its IUPAC name is (8R,11S,14R,17R)-14-benzyl-8-[(3,4-difluorophenyl)methyl]-3,6,9,12,15-pentaoxo-11-[[4-(trifluoromethyl)phenyl]methyl]-2,7,10,13,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carboxylic acid.

Molecular Properties

• Compound Name: (8R,11S,14R,17R)-14-benzyl-8-[(3,4-difluorophenyl)methyl]-3,6,9,12,15-pentaoxo-11-[[4-(trifluoromethyl)phenyl]methyl]-2,7,10,13,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carboxylic acid
• PubChem CID: 45141031
• Molecular Formula: C41H38F5N5O7
• Molecular Weight: 807.77 g/mol
• Exact Mass: 807.27
• IUPAC Name: (8R,11S,14R,17R)-14-benzyl-8-[(3,4-difluorophenyl)methyl]-3,6,9,12,15-pentaoxo-11-[[4-(trifluoromethyl)phenyl]methyl]-2,7,10,13,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carboxylic acid
• SMILES: O=C1CCC(=O)N[C@H](Cc2ccc(F)c(F)c2)C(=O)N[C@@H](Cc2ccc(C(F)(F)F)cc2)C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H](C(=O)O)Cc2ccc(cc2)N1
• InChI: InChI=1S/C41H38F5N5O7/c42-29-15-10-26(18-30(29)43)22-31-37(54)49-33(20-24-6-11-27(12-7-24)41(44,45)46)38(55)50-32(19-23-4-2-1-3-5-23)39(56)51-34(40(57)58)21-25-8-13-28(14-9-25)47-35(52)16-17-36(53)48-31/h1-15,18,31-34H,16-17,19-22H2,(H,47,52)(H,48,53)(H,49,54)(H,50,55)(H,51,56)(H,57,58)/t31-,32-,33+,34-/m1/s1
• InChIKey: GOSGGRKWKZXDQM-YVEASBDZSA-N
• XLogP: 4.01
• TPSA: 182.80 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	807.77
LogP ≤ 5	4.01
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'crown_ether', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (8R,11S,14R,17R)-14-benzyl-8-[(3,4-difluorophenyl)methyl]-3,6,9,12,15-pentaoxo-11-[[4-(trifluoromethyl)phenyl]methyl]-2,7,10,13,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carboxylic acid?

The IUPAC name of (8R,11S,14R,17R)-14-benzyl-8-[(3,4-difluorophenyl)methyl]-3,6,9,12,15-pentaoxo-11-[[4-(trifluoromethyl)phenyl]methyl]-2,7,10,13,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carboxylic acid (CID 45141031) is (8R,11S,14R,17R)-14-benzyl-8-[(3,4-difluorophenyl)methyl]-3,6,9,12,15-pentaoxo-11-[[4-(trifluoromethyl)phenyl]methyl]-2,7,10,13,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carboxylic acid.

What is the SMILES notation for (8R,11S,14R,17R)-14-benzyl-8-[(3,4-difluorophenyl)methyl]-3,6,9,12,15-pentaoxo-11-[[4-(trifluoromethyl)phenyl]methyl]-2,7,10,13,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carboxylic acid?

The canonical SMILES for (8R,11S,14R,17R)-14-benzyl-8-[(3,4-difluorophenyl)methyl]-3,6,9,12,15-pentaoxo-11-[[4-(trifluoromethyl)phenyl]methyl]-2,7,10,13,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carboxylic acid is O=C1CCC(=O)N[C@H](Cc2ccc(F)c(F)c2)C(=O)N[C@@H](Cc2ccc(C(F)(F)F)cc2)C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H](C(=O)O)Cc2ccc(cc2)N1.

What is the InChIKey of (8R,11S,14R,17R)-14-benzyl-8-[(3,4-difluorophenyl)methyl]-3,6,9,12,15-pentaoxo-11-[[4-(trifluoromethyl)phenyl]methyl]-2,7,10,13,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carboxylic acid?

The InChIKey is GOSGGRKWKZXDQM-YVEASBDZSA-N. The full InChI is InChI=1S/C41H38F5N5O7/c42-29-15-10-26(18-30(29)43)22-31-37(54)49-33(20-24-6-11-27(12-7-24)41(44,45)46)38(55)50-32(19-23-4-2-1-3-5-23)39(56)51-34(40(57)58)21-25-8-13-28(14-9-25)47-35(52)16-17-36(53)48-31/h1-15,18,31-34H,16-17,19-22H2,(H,47,52)(H,48,53)(H,49,54)(H,50,55)(H,51,56)(H,57,58)/t31-,32-,33+,34-/m1/s1.

What are the key properties of (8R,11S,14R,17R)-14-benzyl-8-[(3,4-difluorophenyl)methyl]-3,6,9,12,15-pentaoxo-11-[[4-(trifluoromethyl)phenyl]methyl]-2,7,10,13,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carboxylic acid?

(8R,11S,14R,17R)-14-benzyl-8-[(3,4-difluorophenyl)methyl]-3,6,9,12,15-pentaoxo-11-[[4-(trifluoromethyl)phenyl]methyl]-2,7,10,13,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carboxylic acid has a molecular weight of 807.77 g/mol, XLogP of 4.01, 7 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (8R,11S,14R,17R)-14-benzyl-8-[(3,4-difluorophenyl)methyl]-3,6,9,12,15-pentaoxo-11-[[4-(trifluoromethyl)phenyl]methyl]-2,7,10,13,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carboxylic acid is sourced from PubChem (CID 45141031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).