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

C44H43N5O7S — CID 71141180

About (8S,11R,14S,17R)-14-benzyl-3,6,9,12,15-pentaoxo-11-[(4-phenylphenyl)methyl]-8-(thiophen-2-ylmethyl)-2,7,10,13,16-pentazabicyclo[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)-2,7,10,13,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carboxylic acid (PubChem CID 71141180) has the molecular formula C44H43N5O7S and a molecular weight of 785.92 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)-2,7,10,13,16-pentazabicyclo[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)-2,7,10,13,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carboxylic acid
• PubChem CID: 71141180
• Molecular Formula: C44H43N5O7S
• Molecular Weight: 785.92 g/mol
• Exact Mass: 785.29
• IUPAC Name: (8S,11R,14S,17R)-14-benzyl-3,6,9,12,15-pentaoxo-11-[(4-phenylphenyl)methyl]-8-(thiophen-2-ylmethyl)-2,7,10,13,16-pentazabicyclo[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)N[C@@H](C(=O)O)Cc2ccc(cc2)N1
• InChI: InChI=1S/C44H43N5O7S/c50-39-21-22-40(51)46-37(27-34-12-7-23-57-34)43(54)48-36(25-29-13-17-32(18-14-29)31-10-5-2-6-11-31)41(52)47-35(24-28-8-3-1-4-9-28)42(53)49-38(44(55)56)26-30-15-19-33(45-39)20-16-30/h1-20,23,35-38H,21-22,24-27H2,(H,45,50)(H,46,51)(H,47,52)(H,48,54)(H,49,53)(H,55,56)/t35-,36+,37-,38+/m0/s1
• InChIKey: PPGOSTDKEISLBQ-WCTYMAGYSA-N
• XLogP: 4.44
• TPSA: 182.80 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	785.92
LogP ≤ 5	4.44
H-Bond Donors ≤ 5	6
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)-2,7,10,13,16-pentazabicyclo[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)-2,7,10,13,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carboxylic acid (CID 71141180) is (8S,11R,14S,17R)-14-benzyl-3,6,9,12,15-pentaoxo-11-[(4-phenylphenyl)methyl]-8-(thiophen-2-ylmethyl)-2,7,10,13,16-pentazabicyclo[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)-2,7,10,13,16-pentazabicyclo[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)-2,7,10,13,16-pentazabicyclo[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)N[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)-2,7,10,13,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carboxylic acid?

The InChIKey is PPGOSTDKEISLBQ-WCTYMAGYSA-N. The full InChI is InChI=1S/C44H43N5O7S/c50-39-21-22-40(51)46-37(27-34-12-7-23-57-34)43(54)48-36(25-29-13-17-32(18-14-29)31-10-5-2-6-11-31)41(52)47-35(24-28-8-3-1-4-9-28)42(53)49-38(44(55)56)26-30-15-19-33(45-39)20-16-30/h1-20,23,35-38H,21-22,24-27H2,(H,45,50)(H,46,51)(H,47,52)(H,48,54)(H,49,53)(H,55,56)/t35-,36+,37-,38+/m0/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)-2,7,10,13,16-pentazabicyclo[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)-2,7,10,13,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carboxylic acid has a molecular weight of 785.92 g/mol, XLogP of 4.44, 8 rotatable bonds, 6 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)-2,7,10,13,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carboxylic acid is sourced from PubChem (CID 71141180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).