(6S,9R,15S)-14-(2-methylphenyl)-4,7,10,13-tetraoxo-9-[(4-phenylphenyl)methyl]-6-(1-thiophen-2-ylethyl)-2-oxa-5,8,11,14-tetrazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carboxylic acid

C43H42N4O7S — CID 143947612

About (6S,9R,15S)-14-(2-methylphenyl)-4,7,10,13-tetraoxo-9-[(4-phenylphenyl)methyl]-6-(1-thiophen-2-ylethyl)-2-oxa-5,8,11,14-tetrazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carboxylic acid

(6S,9R,15S)-14-(2-methylphenyl)-4,7,10,13-tetraoxo-9-[(4-phenylphenyl)methyl]-6-(1-thiophen-2-ylethyl)-2-oxa-5,8,11,14-tetrazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carboxylic acid (PubChem CID 143947612) has the molecular formula C43H42N4O7S and a molecular weight of 758.90 g/mol. Its IUPAC name is (6S,9R,15S)-14-(2-methylphenyl)-4,7,10,13-tetraoxo-9-[(4-phenylphenyl)methyl]-6-(1-thiophen-2-ylethyl)-2-oxa-5,8,11,14-tetrazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carboxylic acid.

Molecular Properties

• Compound Name: (6S,9R,15S)-14-(2-methylphenyl)-4,7,10,13-tetraoxo-9-[(4-phenylphenyl)methyl]-6-(1-thiophen-2-ylethyl)-2-oxa-5,8,11,14-tetrazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carboxylic acid
• PubChem CID: 143947612
• Molecular Formula: C43H42N4O7S
• Molecular Weight: 758.90 g/mol
• Exact Mass: 758.28
• IUPAC Name: (6S,9R,15S)-14-(2-methylphenyl)-4,7,10,13-tetraoxo-9-[(4-phenylphenyl)methyl]-6-(1-thiophen-2-ylethyl)-2-oxa-5,8,11,14-tetrazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carboxylic acid
• SMILES: Cc1ccccc1N1C(=O)CNC(=O)[C@@H](Cc2ccc(-c3ccccc3)cc2)NC(=O)[C@H](C(C)c2cccs2)NC(=O)COc2ccc(cc2)C[C@H]1C(=O)O
• InChI: InChI=1S/C43H42N4O7S/c1-27-9-6-7-12-35(27)47-36(43(52)53)24-30-16-20-33(21-17-30)54-26-38(48)46-40(28(2)37-13-8-22-55-37)42(51)45-34(41(50)44-25-39(47)49)23-29-14-18-32(19-15-29)31-10-4-3-5-11-31/h3-22,28,34,36,40H,23-26H2,1-2H3,(H,44,50)(H,45,51)(H,46,48)(H,52,53)/t28?,34-,36+,40+/m1/s1
• InChIKey: MUQHWFMWYNHFSL-AKGMBDILSA-N
• XLogP: 5.28
• TPSA: 154.14 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	758.90
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	4
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 (6S,9R,15S)-14-(2-methylphenyl)-4,7,10,13-tetraoxo-9-[(4-phenylphenyl)methyl]-6-(1-thiophen-2-ylethyl)-2-oxa-5,8,11,14-tetrazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carboxylic acid?

The IUPAC name of (6S,9R,15S)-14-(2-methylphenyl)-4,7,10,13-tetraoxo-9-[(4-phenylphenyl)methyl]-6-(1-thiophen-2-ylethyl)-2-oxa-5,8,11,14-tetrazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carboxylic acid (CID 143947612) is (6S,9R,15S)-14-(2-methylphenyl)-4,7,10,13-tetraoxo-9-[(4-phenylphenyl)methyl]-6-(1-thiophen-2-ylethyl)-2-oxa-5,8,11,14-tetrazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carboxylic acid.

What is the SMILES notation for (6S,9R,15S)-14-(2-methylphenyl)-4,7,10,13-tetraoxo-9-[(4-phenylphenyl)methyl]-6-(1-thiophen-2-ylethyl)-2-oxa-5,8,11,14-tetrazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carboxylic acid?

The canonical SMILES for (6S,9R,15S)-14-(2-methylphenyl)-4,7,10,13-tetraoxo-9-[(4-phenylphenyl)methyl]-6-(1-thiophen-2-ylethyl)-2-oxa-5,8,11,14-tetrazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carboxylic acid is Cc1ccccc1N1C(=O)CNC(=O)[C@@H](Cc2ccc(-c3ccccc3)cc2)NC(=O)[C@H](C(C)c2cccs2)NC(=O)COc2ccc(cc2)C[C@H]1C(=O)O.

What is the InChIKey of (6S,9R,15S)-14-(2-methylphenyl)-4,7,10,13-tetraoxo-9-[(4-phenylphenyl)methyl]-6-(1-thiophen-2-ylethyl)-2-oxa-5,8,11,14-tetrazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carboxylic acid?

The InChIKey is MUQHWFMWYNHFSL-AKGMBDILSA-N. The full InChI is InChI=1S/C43H42N4O7S/c1-27-9-6-7-12-35(27)47-36(43(52)53)24-30-16-20-33(21-17-30)54-26-38(48)46-40(28(2)37-13-8-22-55-37)42(51)45-34(41(50)44-25-39(47)49)23-29-14-18-32(19-15-29)31-10-4-3-5-11-31/h3-22,28,34,36,40H,23-26H2,1-2H3,(H,44,50)(H,45,51)(H,46,48)(H,52,53)/t28?,34-,36+,40+/m1/s1.

What are the key properties of (6S,9R,15S)-14-(2-methylphenyl)-4,7,10,13-tetraoxo-9-[(4-phenylphenyl)methyl]-6-(1-thiophen-2-ylethyl)-2-oxa-5,8,11,14-tetrazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carboxylic acid?

(6S,9R,15S)-14-(2-methylphenyl)-4,7,10,13-tetraoxo-9-[(4-phenylphenyl)methyl]-6-(1-thiophen-2-ylethyl)-2-oxa-5,8,11,14-tetrazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carboxylic acid has a molecular weight of 758.90 g/mol, XLogP of 5.28, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (6S,9R,15S)-14-(2-methylphenyl)-4,7,10,13-tetraoxo-9-[(4-phenylphenyl)methyl]-6-(1-thiophen-2-ylethyl)-2-oxa-5,8,11,14-tetrazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carboxylic acid is sourced from PubChem (CID 143947612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).