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

C45H44N4O7S — CID 158732038

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

(8S,11R,14S,17R)-14-benzyl-3,6,9,12,15-pentaoxo-11-[(4-phenylphenyl)methyl]-8-(thiophen-2-ylmethyl)-2,7,10,13-tetrazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carboxylic acid (PubChem CID 158732038) has the molecular formula C45H44N4O7S and a molecular weight of 784.94 g/mol. Its IUPAC name is (8S,11R,14S,17R)-14-benzyl-3,6,9,12,15-pentaoxo-11-[(4-phenylphenyl)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: (8S,11R,14S,17R)-14-benzyl-3,6,9,12,15-pentaoxo-11-[(4-phenylphenyl)methyl]-8-(thiophen-2-ylmethyl)-2,7,10,13-tetrazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carboxylic acid
• PubChem CID: 158732038
• Molecular Formula: C45H44N4O7S
• Molecular Weight: 784.94 g/mol
• Exact Mass: 784.29
• IUPAC Name: (8S,11R,14S,17R)-14-benzyl-3,6,9,12,15-pentaoxo-11-[(4-phenylphenyl)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(-c3ccccc3)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)C[C@H](C(=O)O)Cc2ccc(cc2)N1
• InChI: InChI=1S/C45H44N4O7S/c50-40-27-34(45(55)56)24-30-15-19-35(20-16-30)46-41(51)21-22-42(52)47-39(28-36-12-7-23-57-36)44(54)49-38(43(53)48-37(40)25-29-8-3-1-4-9-29)26-31-13-17-33(18-14-31)32-10-5-2-6-11-32/h1-20,23,34,37-39H,21-22,24-28H2,(H,46,51)(H,47,52)(H,48,53)(H,49,54)(H,55,56)/t34-,37+,38-,39+/m1/s1
• InChIKey: ILFFVWUGSNZGGB-YLCCWIEKSA-N
• XLogP: 5.53
• TPSA: 170.77 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	784.94
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (8S,11R,14S,17R)-14-benzyl-3,6,9,12,15-pentaoxo-11-[(4-phenylphenyl)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 (8S,11R,14S,17R)-14-benzyl-3,6,9,12,15-pentaoxo-11-[(4-phenylphenyl)methyl]-8-(thiophen-2-ylmethyl)-2,7,10,13-tetrazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carboxylic acid (CID 158732038) is (8S,11R,14S,17R)-14-benzyl-3,6,9,12,15-pentaoxo-11-[(4-phenylphenyl)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 (8S,11R,14S,17R)-14-benzyl-3,6,9,12,15-pentaoxo-11-[(4-phenylphenyl)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 (8S,11R,14S,17R)-14-benzyl-3,6,9,12,15-pentaoxo-11-[(4-phenylphenyl)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(-c3ccccc3)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)C[C@H](C(=O)O)Cc2ccc(cc2)N1.

What is the InChIKey of (8S,11R,14S,17R)-14-benzyl-3,6,9,12,15-pentaoxo-11-[(4-phenylphenyl)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 ILFFVWUGSNZGGB-YLCCWIEKSA-N. The full InChI is InChI=1S/C45H44N4O7S/c50-40-27-34(45(55)56)24-30-15-19-35(20-16-30)46-41(51)21-22-42(52)47-39(28-36-12-7-23-57-36)44(54)49-38(43(53)48-37(40)25-29-8-3-1-4-9-29)26-31-13-17-33(18-14-31)32-10-5-2-6-11-32/h1-20,23,34,37-39H,21-22,24-28H2,(H,46,51)(H,47,52)(H,48,53)(H,49,54)(H,55,56)/t34-,37+,38-,39+/m1/s1.

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

(8S,11R,14S,17R)-14-benzyl-3,6,9,12,15-pentaoxo-11-[(4-phenylphenyl)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 784.94 g/mol, XLogP of 5.53, 8 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (8S,11R,14S,17R)-14-benzyl-3,6,9,12,15-pentaoxo-11-[(4-phenylphenyl)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 158732038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).