2-[methyl-[4,7,10,13-tetraoxo-12-(2-phenylethyl)-9-[(4-phenylphenyl)methyl]-6-(1-thiophen-2-ylethenyl)-2-oxa-5,8,11,14-tetrazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carbonyl]amino]propanoic acid

C48H49N5O8S — CID 91023732

About 2-[methyl-[4,7,10,13-tetraoxo-12-(2-phenylethyl)-9-[(4-phenylphenyl)methyl]-6-(1-thiophen-2-ylethenyl)-2-oxa-5,8,11,14-tetrazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carbonyl]amino]propanoic acid

2-[methyl-[4,7,10,13-tetraoxo-12-(2-phenylethyl)-9-[(4-phenylphenyl)methyl]-6-(1-thiophen-2-ylethenyl)-2-oxa-5,8,11,14-tetrazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carbonyl]amino]propanoic acid (PubChem CID 91023732) has the molecular formula C48H49N5O8S and a molecular weight of 856.01 g/mol. Its IUPAC name is 2-[methyl-[4,7,10,13-tetraoxo-12-(2-phenylethyl)-9-[(4-phenylphenyl)methyl]-6-(1-thiophen-2-ylethenyl)-2-oxa-5,8,11,14-tetrazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carbonyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 2-[methyl-[4,7,10,13-tetraoxo-12-(2-phenylethyl)-9-[(4-phenylphenyl)methyl]-6-(1-thiophen-2-ylethenyl)-2-oxa-5,8,11,14-tetrazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carbonyl]amino]propanoic acid
• PubChem CID: 91023732
• Molecular Formula: C48H49N5O8S
• Molecular Weight: 856.01 g/mol
• Exact Mass: 855.33
• IUPAC Name: 2-[methyl-[4,7,10,13-tetraoxo-12-(2-phenylethyl)-9-[(4-phenylphenyl)methyl]-6-(1-thiophen-2-ylethenyl)-2-oxa-5,8,11,14-tetrazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carbonyl]amino]propanoic acid
• SMILES: C=C(c1cccs1)C1NC(=O)COc2ccc(cc2)CC(C(=O)N(C)C(C)C(=O)O)NC(=O)C(CCc2ccccc2)NC(=O)C(Cc2ccc(-c3ccccc3)cc2)NC1=O
• InChI: InChI=1S/C48H49N5O8S/c1-30(41-15-10-26-62-41)43-46(57)50-39(27-33-16-21-36(22-17-33)35-13-8-5-9-14-35)45(56)49-38(25-20-32-11-6-4-7-12-32)44(55)51-40(47(58)53(3)31(2)48(59)60)28-34-18-23-37(24-19-34)61-29-42(54)52-43/h4-19,21-24,26,31,38-40,43H,1,20,25,27-29H2,2-3H3,(H,49,56)(H,50,57)(H,51,55)(H,52,54)(H,59,60)
• InChIKey: YEHZIWZWJGCNIG-UHFFFAOYSA-N
• XLogP: 4.81
• TPSA: 183.24 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	856.01
LogP ≤ 5	4.81
H-Bond Donors ≤ 5	5
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 2-[methyl-[4,7,10,13-tetraoxo-12-(2-phenylethyl)-9-[(4-phenylphenyl)methyl]-6-(1-thiophen-2-ylethenyl)-2-oxa-5,8,11,14-tetrazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carbonyl]amino]propanoic acid?

The IUPAC name of 2-[methyl-[4,7,10,13-tetraoxo-12-(2-phenylethyl)-9-[(4-phenylphenyl)methyl]-6-(1-thiophen-2-ylethenyl)-2-oxa-5,8,11,14-tetrazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carbonyl]amino]propanoic acid (CID 91023732) is 2-[methyl-[4,7,10,13-tetraoxo-12-(2-phenylethyl)-9-[(4-phenylphenyl)methyl]-6-(1-thiophen-2-ylethenyl)-2-oxa-5,8,11,14-tetrazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carbonyl]amino]propanoic acid.

What is the SMILES notation for 2-[methyl-[4,7,10,13-tetraoxo-12-(2-phenylethyl)-9-[(4-phenylphenyl)methyl]-6-(1-thiophen-2-ylethenyl)-2-oxa-5,8,11,14-tetrazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carbonyl]amino]propanoic acid?

The canonical SMILES for 2-[methyl-[4,7,10,13-tetraoxo-12-(2-phenylethyl)-9-[(4-phenylphenyl)methyl]-6-(1-thiophen-2-ylethenyl)-2-oxa-5,8,11,14-tetrazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carbonyl]amino]propanoic acid is C=C(c1cccs1)C1NC(=O)COc2ccc(cc2)CC(C(=O)N(C)C(C)C(=O)O)NC(=O)C(CCc2ccccc2)NC(=O)C(Cc2ccc(-c3ccccc3)cc2)NC1=O.

What is the InChIKey of 2-[methyl-[4,7,10,13-tetraoxo-12-(2-phenylethyl)-9-[(4-phenylphenyl)methyl]-6-(1-thiophen-2-ylethenyl)-2-oxa-5,8,11,14-tetrazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carbonyl]amino]propanoic acid?

The InChIKey is YEHZIWZWJGCNIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H49N5O8S/c1-30(41-15-10-26-62-41)43-46(57)50-39(27-33-16-21-36(22-17-33)35-13-8-5-9-14-35)45(56)49-38(25-20-32-11-6-4-7-12-32)44(55)51-40(47(58)53(3)31(2)48(59)60)28-34-18-23-37(24-19-34)61-29-42(54)52-43/h4-19,21-24,26,31,38-40,43H,1,20,25,27-29H2,2-3H3,(H,49,56)(H,50,57)(H,51,55)(H,52,54)(H,59,60).

What are the key properties of 2-[methyl-[4,7,10,13-tetraoxo-12-(2-phenylethyl)-9-[(4-phenylphenyl)methyl]-6-(1-thiophen-2-ylethenyl)-2-oxa-5,8,11,14-tetrazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carbonyl]amino]propanoic acid?

2-[methyl-[4,7,10,13-tetraoxo-12-(2-phenylethyl)-9-[(4-phenylphenyl)methyl]-6-(1-thiophen-2-ylethenyl)-2-oxa-5,8,11,14-tetrazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carbonyl]amino]propanoic acid has a molecular weight of 856.01 g/mol, XLogP of 4.81, 11 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[methyl-[4,7,10,13-tetraoxo-12-(2-phenylethyl)-9-[(4-phenylphenyl)methyl]-6-(1-thiophen-2-ylethenyl)-2-oxa-5,8,11,14-tetrazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carbonyl]amino]propanoic acid is sourced from PubChem (CID 91023732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).