(8R,11S,14R,17R)-14-benzyl-3,6,9,12,15-pentaoxo-11-[(4-phenylmethoxyphenyl)methyl]-8-(thiophen-2-ylmethyl)-2,7,10,13-tetrazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carboxylic acid

C46H46N4O8S — CID 159279069

About (8R,11S,14R,17R)-14-benzyl-3,6,9,12,15-pentaoxo-11-[(4-phenylmethoxyphenyl)methyl]-8-(thiophen-2-ylmethyl)-2,7,10,13-tetrazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carboxylic acid

(8R,11S,14R,17R)-14-benzyl-3,6,9,12,15-pentaoxo-11-[(4-phenylmethoxyphenyl)methyl]-8-(thiophen-2-ylmethyl)-2,7,10,13-tetrazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carboxylic acid (PubChem CID 159279069) has the molecular formula C46H46N4O8S and a molecular weight of 814.96 g/mol. Its IUPAC name is (8R,11S,14R,17R)-14-benzyl-3,6,9,12,15-pentaoxo-11-[(4-phenylmethoxyphenyl)methyl]-8-(thiophen-2-ylmethyl)-2,7,10,13-tetrazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carboxylic acid.

Molecular Properties

• Compound Name: (8R,11S,14R,17R)-14-benzyl-3,6,9,12,15-pentaoxo-11-[(4-phenylmethoxyphenyl)methyl]-8-(thiophen-2-ylmethyl)-2,7,10,13-tetrazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carboxylic acid
• PubChem CID: 159279069
• Molecular Formula: C46H46N4O8S
• Molecular Weight: 814.96 g/mol
• Exact Mass: 814.30
• IUPAC Name: (8R,11S,14R,17R)-14-benzyl-3,6,9,12,15-pentaoxo-11-[(4-phenylmethoxyphenyl)methyl]-8-(thiophen-2-ylmethyl)-2,7,10,13-tetrazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carboxylic acid
• SMILES: O=C1CCC(=O)N[C@H](Cc2cccs2)C(=O)N[C@@H](Cc2ccc(OCc3ccccc3)cc2)C(=O)N[C@H](Cc2ccccc2)C(=O)C[C@H](C(=O)O)Cc2ccc(cc2)N1
• InChI: InChI=1S/C46H46N4O8S/c51-41-27-34(46(56)57)24-31-13-17-35(18-14-31)47-42(52)21-22-43(53)48-40(28-37-12-7-23-59-37)45(55)50-39(44(54)49-38(41)25-30-8-3-1-4-9-30)26-32-15-19-36(20-16-32)58-29-33-10-5-2-6-11-33/h1-20,23,34,38-40H,21-22,24-29H2,(H,47,52)(H,48,53)(H,49,54)(H,50,55)(H,56,57)/t34-,38-,39+,40-/m1/s1
• InChIKey: KYRJCCIWCKGKPZ-NMDOHLMLSA-N
• XLogP: 5.44
• TPSA: 180.00 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	814.96
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

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-3,6,9,12,15-pentaoxo-11-[(4-phenylmethoxyphenyl)methyl]-8-(thiophen-2-ylmethyl)-2,7,10,13-tetrazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carboxylic acid?

The IUPAC name of (8R,11S,14R,17R)-14-benzyl-3,6,9,12,15-pentaoxo-11-[(4-phenylmethoxyphenyl)methyl]-8-(thiophen-2-ylmethyl)-2,7,10,13-tetrazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carboxylic acid (CID 159279069) is (8R,11S,14R,17R)-14-benzyl-3,6,9,12,15-pentaoxo-11-[(4-phenylmethoxyphenyl)methyl]-8-(thiophen-2-ylmethyl)-2,7,10,13-tetrazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carboxylic acid.

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

The canonical SMILES for (8R,11S,14R,17R)-14-benzyl-3,6,9,12,15-pentaoxo-11-[(4-phenylmethoxyphenyl)methyl]-8-(thiophen-2-ylmethyl)-2,7,10,13-tetrazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carboxylic acid is O=C1CCC(=O)N[C@H](Cc2cccs2)C(=O)N[C@@H](Cc2ccc(OCc3ccccc3)cc2)C(=O)N[C@H](Cc2ccccc2)C(=O)C[C@H](C(=O)O)Cc2ccc(cc2)N1.

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

The InChIKey is KYRJCCIWCKGKPZ-NMDOHLMLSA-N. The full InChI is InChI=1S/C46H46N4O8S/c51-41-27-34(46(56)57)24-31-13-17-35(18-14-31)47-42(52)21-22-43(53)48-40(28-37-12-7-23-59-37)45(55)50-39(44(54)49-38(41)25-30-8-3-1-4-9-30)26-32-15-19-36(20-16-32)58-29-33-10-5-2-6-11-33/h1-20,23,34,38-40H,21-22,24-29H2,(H,47,52)(H,48,53)(H,49,54)(H,50,55)(H,56,57)/t34-,38-,39+,40-/m1/s1.

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

(8R,11S,14R,17R)-14-benzyl-3,6,9,12,15-pentaoxo-11-[(4-phenylmethoxyphenyl)methyl]-8-(thiophen-2-ylmethyl)-2,7,10,13-tetrazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carboxylic acid has a molecular weight of 814.96 g/mol, XLogP of 5.44, 10 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (8R,11S,14R,17R)-14-benzyl-3,6,9,12,15-pentaoxo-11-[(4-phenylmethoxyphenyl)methyl]-8-(thiophen-2-ylmethyl)-2,7,10,13-tetrazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carboxylic acid is sourced from PubChem (CID 159279069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).