(4R,5R,8R,11S,14R,17S)-14-benzyl-8-[(2-chlorophenyl)methyl]-4,5-dihydroxy-3,6,9,12,15-pentaoxo-11-[(4-phenylphenyl)methyl]-2,7,10,13,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carboxylic acid

C46H44ClN5O9 — CID 70884582

IUPAC(4R,5R,8R,11S,14R,17S)-14-benzyl-8-[(2-chlorophenyl)methyl]-4,5-dihydroxy-3,6,9,12,15-pentaoxo-11-[(4-phenylphenyl)methyl]-2,7,10,13,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carboxylic acid
SMILESO=C(O)[C@@H]1Cc2ccc(cc2)NC(=O)[C@H](O)[C@@H](O)C(=O)N[C@H](Cc2ccccc2Cl)C(=O)N[C@@H](Cc2ccc(-c3ccccc3)cc2)C(=O)N[C@H](Cc2ccccc2)C(=O)N1
InChIInChI=1S/C46H44ClN5O9/c47-34-14-8-7-13-32(34)26-37-43(57)50-36(24-28-15-19-31(20-16-28)30-11-5-2-6-12-30)41(55)49-35(23-27-9-3-1-4-10-27)42(56)52-38(46(60)61)25-29-17-21-33(22-18-29)48-44(58)39(53)40(54)45(59)51-37/h1-22,35-40,53-54H,23-26H2,(H,48,58)(H,49,55)(H,50,57)(H,51,59)(H,52,56)(H,60,61)/t35-,36+,37-,38+,39-,40-/m1/s1
InChIKeyLURXNBPXZJGWTR-NPIRNCGKSA-N
MW846.34 g/mol
LogP2.98
Rot. Bonds8

About (4R,5R,8R,11S,14R,17S)-14-benzyl-8-[(2-chlorophenyl)methyl]-4,5-dihydroxy-3,6,9,12,15-pentaoxo-11-[(4-phenylphenyl)methyl]-2,7,10,13,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carboxylic acid

(4R,5R,8R,11S,14R,17S)-14-benzyl-8-[(2-chlorophenyl)methyl]-4,5-dihydroxy-3,6,9,12,15-pentaoxo-11-[(4-phenylphenyl)methyl]-2,7,10,13,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carboxylic acid (PubChem CID 70884582) has the molecular formula C46H44ClN5O9 and a molecular weight of 846.34 g/mol. Its IUPAC name is (4R,5R,8R,11S,14R,17S)-14-benzyl-8-[(2-chlorophenyl)methyl]-4,5-dihydroxy-3,6,9,12,15-pentaoxo-11-[(4-phenylphenyl)methyl]-2,7,10,13,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carboxylic acid.

Molecular Properties

Compound Name(4R,5R,8R,11S,14R,17S)-14-benzyl-8-[(2-chlorophenyl)methyl]-4,5-dihydroxy-3,6,9,12,15-pentaoxo-11-[(4-phenylphenyl)methyl]-2,7,10,13,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carboxylic acid
PubChem CID70884582
Molecular FormulaC46H44ClN5O9
Molecular Weight846.34 g/mol
Exact Mass845.28
IUPAC Name(4R,5R,8R,11S,14R,17S)-14-benzyl-8-[(2-chlorophenyl)methyl]-4,5-dihydroxy-3,6,9,12,15-pentaoxo-11-[(4-phenylphenyl)methyl]-2,7,10,13,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carboxylic acid
SMILESO=C(O)[C@@H]1Cc2ccc(cc2)NC(=O)[C@H](O)[C@@H](O)C(=O)N[C@H](Cc2ccccc2Cl)C(=O)N[C@@H](Cc2ccc(-c3ccccc3)cc2)C(=O)N[C@H](Cc2ccccc2)C(=O)N1
InChIInChI=1S/C46H44ClN5O9/c47-34-14-8-7-13-32(34)26-37-43(57)50-36(24-28-15-19-31(20-16-28)30-11-5-2-6-12-30)41(55)49-35(23-27-9-3-1-4-10-27)42(56)52-38(46(60)61)25-29-17-21-33(22-18-29)48-44(58)39(53)40(54)45(59)51-37/h1-22,35-40,53-54H,23-26H2,(H,48,58)(H,49,55)(H,50,57)(H,51,59)(H,52,56)(H,60,61)/t35-,36+,37-,38+,39-,40-/m1/s1
InChIKeyLURXNBPXZJGWTR-NPIRNCGKSA-N
XLogP2.98
TPSA223.26 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500846.34
LogP ≤ 52.98
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (4R,5R,8R,11S,14R,17S)-14-benzyl-8-[(2-chlorophenyl)methyl]-4,5-dihydroxy-3,6,9,12,15-pentaoxo-11-[(4-phenylphenyl)methyl]-2,7,10,13,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4R,5R,8R,11S,14R,17S)-14-benzyl-8-[(2-chlorophenyl)methyl]-4,5-dihydroxy-3,6,9,12,15-pentaoxo-11-[(4-phenylphenyl)methyl]-2,7,10,13,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carboxylic acid?
The IUPAC name of (4R,5R,8R,11S,14R,17S)-14-benzyl-8-[(2-chlorophenyl)methyl]-4,5-dihydroxy-3,6,9,12,15-pentaoxo-11-[(4-phenylphenyl)methyl]-2,7,10,13,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carboxylic acid (CID 70884582) is (4R,5R,8R,11S,14R,17S)-14-benzyl-8-[(2-chlorophenyl)methyl]-4,5-dihydroxy-3,6,9,12,15-pentaoxo-11-[(4-phenylphenyl)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 (4R,5R,8R,11S,14R,17S)-14-benzyl-8-[(2-chlorophenyl)methyl]-4,5-dihydroxy-3,6,9,12,15-pentaoxo-11-[(4-phenylphenyl)methyl]-2,7,10,13,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carboxylic acid?
The canonical SMILES for (4R,5R,8R,11S,14R,17S)-14-benzyl-8-[(2-chlorophenyl)methyl]-4,5-dihydroxy-3,6,9,12,15-pentaoxo-11-[(4-phenylphenyl)methyl]-2,7,10,13,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carboxylic acid is O=C(O)[C@@H]1Cc2ccc(cc2)NC(=O)[C@H](O)[C@@H](O)C(=O)N[C@H](Cc2ccccc2Cl)C(=O)N[C@@H](Cc2ccc(-c3ccccc3)cc2)C(=O)N[C@H](Cc2ccccc2)C(=O)N1.
What is the InChIKey of (4R,5R,8R,11S,14R,17S)-14-benzyl-8-[(2-chlorophenyl)methyl]-4,5-dihydroxy-3,6,9,12,15-pentaoxo-11-[(4-phenylphenyl)methyl]-2,7,10,13,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carboxylic acid?
The InChIKey is LURXNBPXZJGWTR-NPIRNCGKSA-N. The full InChI is InChI=1S/C46H44ClN5O9/c47-34-14-8-7-13-32(34)26-37-43(57)50-36(24-28-15-19-31(20-16-28)30-11-5-2-6-12-30)41(55)49-35(23-27-9-3-1-4-10-27)42(56)52-38(46(60)61)25-29-17-21-33(22-18-29)48-44(58)39(53)40(54)45(59)51-37/h1-22,35-40,53-54H,23-26H2,(H,48,58)(H,49,55)(H,50,57)(H,51,59)(H,52,56)(H,60,61)/t35-,36+,37-,38+,39-,40-/m1/s1.
What are the key properties of (4R,5R,8R,11S,14R,17S)-14-benzyl-8-[(2-chlorophenyl)methyl]-4,5-dihydroxy-3,6,9,12,15-pentaoxo-11-[(4-phenylphenyl)methyl]-2,7,10,13,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carboxylic acid?
(4R,5R,8R,11S,14R,17S)-14-benzyl-8-[(2-chlorophenyl)methyl]-4,5-dihydroxy-3,6,9,12,15-pentaoxo-11-[(4-phenylphenyl)methyl]-2,7,10,13,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carboxylic acid has a molecular weight of 846.34 g/mol, XLogP of 2.98, 8 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5R,8R,11S,14R,17S)-14-benzyl-8-[(2-chlorophenyl)methyl]-4,5-dihydroxy-3,6,9,12,15-pentaoxo-11-[(4-phenylphenyl)methyl]-2,7,10,13,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carboxylic acid is sourced from PubChem (CID 70884582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).