(6R,9S,12R,15R)-4,7,10,13-tetraoxo-9-[(4-phenylphenyl)methyl]-6,12-bis(thiophen-2-ylmethyl)-2-oxa-5,8,11-triazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carboxylic acid

C41H39N3O7S2 — CID 162021386

About (6R,9S,12R,15R)-4,7,10,13-tetraoxo-9-[(4-phenylphenyl)methyl]-6,12-bis(thiophen-2-ylmethyl)-2-oxa-5,8,11-triazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carboxylic acid

(6R,9S,12R,15R)-4,7,10,13-tetraoxo-9-[(4-phenylphenyl)methyl]-6,12-bis(thiophen-2-ylmethyl)-2-oxa-5,8,11-triazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carboxylic acid (PubChem CID 162021386) has the molecular formula C41H39N3O7S2 and a molecular weight of 749.91 g/mol. Its IUPAC name is (6R,9S,12R,15R)-4,7,10,13-tetraoxo-9-[(4-phenylphenyl)methyl]-6,12-bis(thiophen-2-ylmethyl)-2-oxa-5,8,11-triazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carboxylic acid.

Molecular Properties

• Compound Name: (6R,9S,12R,15R)-4,7,10,13-tetraoxo-9-[(4-phenylphenyl)methyl]-6,12-bis(thiophen-2-ylmethyl)-2-oxa-5,8,11-triazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carboxylic acid
• PubChem CID: 162021386
• Molecular Formula: C41H39N3O7S2
• Molecular Weight: 749.91 g/mol
• Exact Mass: 749.22
• IUPAC Name: (6R,9S,12R,15R)-4,7,10,13-tetraoxo-9-[(4-phenylphenyl)methyl]-6,12-bis(thiophen-2-ylmethyl)-2-oxa-5,8,11-triazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carboxylic acid
• SMILES: O=C1COc2ccc(cc2)C[C@@H](C(=O)O)CC(=O)[C@@H](Cc2cccs2)NC(=O)[C@H](Cc2ccc(-c3ccccc3)cc2)NC(=O)[C@@H](Cc2cccs2)N1
• InChI: InChI=1S/C41H39N3O7S2/c45-37-22-30(41(49)50)20-26-12-16-31(17-13-26)51-25-38(46)42-36(24-33-9-5-19-53-33)40(48)44-35(39(47)43-34(37)23-32-8-4-18-52-32)21-27-10-14-29(15-11-27)28-6-2-1-3-7-28/h1-19,30,34-36H,20-25H2,(H,42,46)(H,43,47)(H,44,48)(H,49,50)/t30-,34-,35+,36-/m1/s1
• InChIKey: YUUHTAWUIHNFAK-XXSYETNWSA-N
• XLogP: 5.25
• TPSA: 150.90 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	749.91
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	4
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 (6R,9S,12R,15R)-4,7,10,13-tetraoxo-9-[(4-phenylphenyl)methyl]-6,12-bis(thiophen-2-ylmethyl)-2-oxa-5,8,11-triazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carboxylic acid?

The IUPAC name of (6R,9S,12R,15R)-4,7,10,13-tetraoxo-9-[(4-phenylphenyl)methyl]-6,12-bis(thiophen-2-ylmethyl)-2-oxa-5,8,11-triazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carboxylic acid (CID 162021386) is (6R,9S,12R,15R)-4,7,10,13-tetraoxo-9-[(4-phenylphenyl)methyl]-6,12-bis(thiophen-2-ylmethyl)-2-oxa-5,8,11-triazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carboxylic acid.

What is the SMILES notation for (6R,9S,12R,15R)-4,7,10,13-tetraoxo-9-[(4-phenylphenyl)methyl]-6,12-bis(thiophen-2-ylmethyl)-2-oxa-5,8,11-triazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carboxylic acid?

The canonical SMILES for (6R,9S,12R,15R)-4,7,10,13-tetraoxo-9-[(4-phenylphenyl)methyl]-6,12-bis(thiophen-2-ylmethyl)-2-oxa-5,8,11-triazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carboxylic acid is O=C1COc2ccc(cc2)C[C@@H](C(=O)O)CC(=O)[C@@H](Cc2cccs2)NC(=O)[C@H](Cc2ccc(-c3ccccc3)cc2)NC(=O)[C@@H](Cc2cccs2)N1.

What is the InChIKey of (6R,9S,12R,15R)-4,7,10,13-tetraoxo-9-[(4-phenylphenyl)methyl]-6,12-bis(thiophen-2-ylmethyl)-2-oxa-5,8,11-triazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carboxylic acid?

The InChIKey is YUUHTAWUIHNFAK-XXSYETNWSA-N. The full InChI is InChI=1S/C41H39N3O7S2/c45-37-22-30(41(49)50)20-26-12-16-31(17-13-26)51-25-38(46)42-36(24-33-9-5-19-53-33)40(48)44-35(39(47)43-34(37)23-32-8-4-18-52-32)21-27-10-14-29(15-11-27)28-6-2-1-3-7-28/h1-19,30,34-36H,20-25H2,(H,42,46)(H,43,47)(H,44,48)(H,49,50)/t30-,34-,35+,36-/m1/s1.

What are the key properties of (6R,9S,12R,15R)-4,7,10,13-tetraoxo-9-[(4-phenylphenyl)methyl]-6,12-bis(thiophen-2-ylmethyl)-2-oxa-5,8,11-triazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carboxylic acid?

(6R,9S,12R,15R)-4,7,10,13-tetraoxo-9-[(4-phenylphenyl)methyl]-6,12-bis(thiophen-2-ylmethyl)-2-oxa-5,8,11-triazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carboxylic acid has a molecular weight of 749.91 g/mol, XLogP of 5.25, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,9S,12R,15R)-4,7,10,13-tetraoxo-9-[(4-phenylphenyl)methyl]-6,12-bis(thiophen-2-ylmethyl)-2-oxa-5,8,11-triazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carboxylic acid is sourced from PubChem (CID 162021386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).