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

C50H55N5O8S — CID 91164763

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

2-[[9-[[4-[4-(2-methylpropyl)phenyl]phenyl]methyl]-4,7,10,13-tetraoxo-12-(2-phenylethyl)-6-(thiophen-2-ylmethyl)-2-oxa-5,8,11,14-tetrazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carbonyl]amino]propanoic acid (PubChem CID 91164763) has the molecular formula C50H55N5O8S and a molecular weight of 886.08 g/mol. Its IUPAC name is 2-[[9-[[4-[4-(2-methylpropyl)phenyl]phenyl]methyl]-4,7,10,13-tetraoxo-12-(2-phenylethyl)-6-(thiophen-2-ylmethyl)-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-[[9-[[4-[4-(2-methylpropyl)phenyl]phenyl]methyl]-4,7,10,13-tetraoxo-12-(2-phenylethyl)-6-(thiophen-2-ylmethyl)-2-oxa-5,8,11,14-tetrazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carbonyl]amino]propanoic acid
• PubChem CID: 91164763
• Molecular Formula: C50H55N5O8S
• Molecular Weight: 886.08 g/mol
• Exact Mass: 885.38
• IUPAC Name: 2-[[9-[[4-[4-(2-methylpropyl)phenyl]phenyl]methyl]-4,7,10,13-tetraoxo-12-(2-phenylethyl)-6-(thiophen-2-ylmethyl)-2-oxa-5,8,11,14-tetrazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carbonyl]amino]propanoic acid
• SMILES: CC(C)Cc1ccc(-c2ccc(CC3NC(=O)C(Cc4cccs4)NC(=O)COc4ccc(cc4)CC(C(=O)NC(C)C(=O)O)NC(=O)C(CCc4ccccc4)NC3=O)cc2)cc1
• InChI: InChI=1S/C50H55N5O8S/c1-31(2)26-34-11-18-37(19-12-34)38-20-13-35(14-21-38)27-43-48(59)53-41(24-17-33-8-5-4-6-9-33)46(57)54-42(47(58)51-32(3)50(61)62)28-36-15-22-39(23-16-36)63-30-45(56)52-44(49(60)55-43)29-40-10-7-25-64-40/h4-16,18-23,25,31-32,41-44H,17,24,26-30H2,1-3H3,(H,51,58)(H,52,56)(H,53,59)(H,54,57)(H,55,60)(H,61,62)
• InChIKey: SWUKFWFPJJTLDU-UHFFFAOYSA-N
• XLogP: 5.20
• TPSA: 192.03 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	886.08
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	6
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-[[9-[[4-[4-(2-methylpropyl)phenyl]phenyl]methyl]-4,7,10,13-tetraoxo-12-(2-phenylethyl)-6-(thiophen-2-ylmethyl)-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-[[9-[[4-[4-(2-methylpropyl)phenyl]phenyl]methyl]-4,7,10,13-tetraoxo-12-(2-phenylethyl)-6-(thiophen-2-ylmethyl)-2-oxa-5,8,11,14-tetrazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carbonyl]amino]propanoic acid (CID 91164763) is 2-[[9-[[4-[4-(2-methylpropyl)phenyl]phenyl]methyl]-4,7,10,13-tetraoxo-12-(2-phenylethyl)-6-(thiophen-2-ylmethyl)-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-[[9-[[4-[4-(2-methylpropyl)phenyl]phenyl]methyl]-4,7,10,13-tetraoxo-12-(2-phenylethyl)-6-(thiophen-2-ylmethyl)-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-[[9-[[4-[4-(2-methylpropyl)phenyl]phenyl]methyl]-4,7,10,13-tetraoxo-12-(2-phenylethyl)-6-(thiophen-2-ylmethyl)-2-oxa-5,8,11,14-tetrazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carbonyl]amino]propanoic acid is CC(C)Cc1ccc(-c2ccc(CC3NC(=O)C(Cc4cccs4)NC(=O)COc4ccc(cc4)CC(C(=O)NC(C)C(=O)O)NC(=O)C(CCc4ccccc4)NC3=O)cc2)cc1.

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

The InChIKey is SWUKFWFPJJTLDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H55N5O8S/c1-31(2)26-34-11-18-37(19-12-34)38-20-13-35(14-21-38)27-43-48(59)53-41(24-17-33-8-5-4-6-9-33)46(57)54-42(47(58)51-32(3)50(61)62)28-36-15-22-39(23-16-36)63-30-45(56)52-44(49(60)55-43)29-40-10-7-25-64-40/h4-16,18-23,25,31-32,41-44H,17,24,26-30H2,1-3H3,(H,51,58)(H,52,56)(H,53,59)(H,54,57)(H,55,60)(H,61,62).

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

2-[[9-[[4-[4-(2-methylpropyl)phenyl]phenyl]methyl]-4,7,10,13-tetraoxo-12-(2-phenylethyl)-6-(thiophen-2-ylmethyl)-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 886.08 g/mol, XLogP of 5.20, 13 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[9-[[4-[4-(2-methylpropyl)phenyl]phenyl]methyl]-4,7,10,13-tetraoxo-12-(2-phenylethyl)-6-(thiophen-2-ylmethyl)-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 91164763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).