(6S,9S,15S)-12-benzyl-9-[[4-(4-fluorophenyl)phenyl]methyl]-4,7,10,13-tetraoxo-6-(thiophen-2-ylmethyl)-2-oxa-5,8,11,14-tetrazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carboxylic acid

C42H39FN4O7S — CID 143947221

About (6S,9S,15S)-12-benzyl-9-[[4-(4-fluorophenyl)phenyl]methyl]-4,7,10,13-tetraoxo-6-(thiophen-2-ylmethyl)-2-oxa-5,8,11,14-tetrazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carboxylic acid

(6S,9S,15S)-12-benzyl-9-[[4-(4-fluorophenyl)phenyl]methyl]-4,7,10,13-tetraoxo-6-(thiophen-2-ylmethyl)-2-oxa-5,8,11,14-tetrazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carboxylic acid (PubChem CID 143947221) has the molecular formula C42H39FN4O7S and a molecular weight of 762.86 g/mol. Its IUPAC name is (6S,9S,15S)-12-benzyl-9-[[4-(4-fluorophenyl)phenyl]methyl]-4,7,10,13-tetraoxo-6-(thiophen-2-ylmethyl)-2-oxa-5,8,11,14-tetrazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carboxylic acid.

Molecular Properties

• Compound Name: (6S,9S,15S)-12-benzyl-9-[[4-(4-fluorophenyl)phenyl]methyl]-4,7,10,13-tetraoxo-6-(thiophen-2-ylmethyl)-2-oxa-5,8,11,14-tetrazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carboxylic acid
• PubChem CID: 143947221
• Molecular Formula: C42H39FN4O7S
• Molecular Weight: 762.86 g/mol
• Exact Mass: 762.25
• IUPAC Name: (6S,9S,15S)-12-benzyl-9-[[4-(4-fluorophenyl)phenyl]methyl]-4,7,10,13-tetraoxo-6-(thiophen-2-ylmethyl)-2-oxa-5,8,11,14-tetrazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carboxylic acid
• SMILES: O=C1COc2ccc(cc2)C[C@@H](C(=O)O)NC(=O)C(Cc2ccccc2)NC(=O)[C@H](Cc2ccc(-c3ccc(F)cc3)cc2)NC(=O)[C@H](Cc2cccs2)N1
• InChI: InChI=1S/C42H39FN4O7S/c43-31-16-14-30(15-17-31)29-12-8-27(9-13-29)22-35-39(49)45-34(21-26-5-2-1-3-6-26)40(50)47-37(42(52)53)23-28-10-18-32(19-11-28)54-25-38(48)44-36(41(51)46-35)24-33-7-4-20-55-33/h1-20,34-37H,21-25H2,(H,44,48)(H,45,49)(H,46,51)(H,47,50)(H,52,53)/t34?,35-,36-,37-/m0/s1
• InChIKey: JWSIYFQERMBJMS-DBKYYFATSA-N
• XLogP: 4.24
• TPSA: 162.93 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	762.86
LogP ≤ 5	4.24
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 (6S,9S,15S)-12-benzyl-9-[[4-(4-fluorophenyl)phenyl]methyl]-4,7,10,13-tetraoxo-6-(thiophen-2-ylmethyl)-2-oxa-5,8,11,14-tetrazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carboxylic acid?

The IUPAC name of (6S,9S,15S)-12-benzyl-9-[[4-(4-fluorophenyl)phenyl]methyl]-4,7,10,13-tetraoxo-6-(thiophen-2-ylmethyl)-2-oxa-5,8,11,14-tetrazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carboxylic acid (CID 143947221) is (6S,9S,15S)-12-benzyl-9-[[4-(4-fluorophenyl)phenyl]methyl]-4,7,10,13-tetraoxo-6-(thiophen-2-ylmethyl)-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,9S,15S)-12-benzyl-9-[[4-(4-fluorophenyl)phenyl]methyl]-4,7,10,13-tetraoxo-6-(thiophen-2-ylmethyl)-2-oxa-5,8,11,14-tetrazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carboxylic acid?

The canonical SMILES for (6S,9S,15S)-12-benzyl-9-[[4-(4-fluorophenyl)phenyl]methyl]-4,7,10,13-tetraoxo-6-(thiophen-2-ylmethyl)-2-oxa-5,8,11,14-tetrazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carboxylic acid is O=C1COc2ccc(cc2)C[C@@H](C(=O)O)NC(=O)C(Cc2ccccc2)NC(=O)[C@H](Cc2ccc(-c3ccc(F)cc3)cc2)NC(=O)[C@H](Cc2cccs2)N1.

What is the InChIKey of (6S,9S,15S)-12-benzyl-9-[[4-(4-fluorophenyl)phenyl]methyl]-4,7,10,13-tetraoxo-6-(thiophen-2-ylmethyl)-2-oxa-5,8,11,14-tetrazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carboxylic acid?

The InChIKey is JWSIYFQERMBJMS-DBKYYFATSA-N. The full InChI is InChI=1S/C42H39FN4O7S/c43-31-16-14-30(15-17-31)29-12-8-27(9-13-29)22-35-39(49)45-34(21-26-5-2-1-3-6-26)40(50)47-37(42(52)53)23-28-10-18-32(19-11-28)54-25-38(48)44-36(41(51)46-35)24-33-7-4-20-55-33/h1-20,34-37H,21-25H2,(H,44,48)(H,45,49)(H,46,51)(H,47,50)(H,52,53)/t34?,35-,36-,37-/m0/s1.

What are the key properties of (6S,9S,15S)-12-benzyl-9-[[4-(4-fluorophenyl)phenyl]methyl]-4,7,10,13-tetraoxo-6-(thiophen-2-ylmethyl)-2-oxa-5,8,11,14-tetrazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carboxylic acid?

(6S,9S,15S)-12-benzyl-9-[[4-(4-fluorophenyl)phenyl]methyl]-4,7,10,13-tetraoxo-6-(thiophen-2-ylmethyl)-2-oxa-5,8,11,14-tetrazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carboxylic acid has a molecular weight of 762.86 g/mol, XLogP of 4.24, 8 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (6S,9S,15S)-12-benzyl-9-[[4-(4-fluorophenyl)phenyl]methyl]-4,7,10,13-tetraoxo-6-(thiophen-2-ylmethyl)-2-oxa-5,8,11,14-tetrazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carboxylic acid is sourced from PubChem (CID 143947221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).