(2R)-3-phenyl-2-[[(6R,9S,12R,15R)-4,7,10,13-tetraoxo-12-(2-phenylethyl)-9-[(4-phenylphenyl)methyl]-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

C52H51N5O8S — CID 89307764

About (2R)-3-phenyl-2-[[(6R,9S,12R,15R)-4,7,10,13-tetraoxo-12-(2-phenylethyl)-9-[(4-phenylphenyl)methyl]-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

(2R)-3-phenyl-2-[[(6R,9S,12R,15R)-4,7,10,13-tetraoxo-12-(2-phenylethyl)-9-[(4-phenylphenyl)methyl]-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 89307764) has the molecular formula C52H51N5O8S and a molecular weight of 906.07 g/mol. Its IUPAC name is (2R)-3-phenyl-2-[[(6R,9S,12R,15R)-4,7,10,13-tetraoxo-12-(2-phenylethyl)-9-[(4-phenylphenyl)methyl]-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: (2R)-3-phenyl-2-[[(6R,9S,12R,15R)-4,7,10,13-tetraoxo-12-(2-phenylethyl)-9-[(4-phenylphenyl)methyl]-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: 89307764
• Molecular Formula: C52H51N5O8S
• Molecular Weight: 906.07 g/mol
• Exact Mass: 905.35
• IUPAC Name: (2R)-3-phenyl-2-[[(6R,9S,12R,15R)-4,7,10,13-tetraoxo-12-(2-phenylethyl)-9-[(4-phenylphenyl)methyl]-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: O=C1COc2ccc(cc2)C[C@H](C(=O)N[C@H](Cc2ccccc2)C(=O)O)NC(=O)[C@@H](CCc2ccccc2)NC(=O)[C@H](Cc2ccc(-c3ccccc3)cc2)NC(=O)[C@@H](Cc2cccs2)N1
• InChI: InChI=1S/C52H51N5O8S/c58-47-33-65-40-25-20-37(21-26-40)30-44(50(61)57-46(52(63)64)31-35-13-6-2-7-14-35)55-48(59)42(27-22-34-11-4-1-5-12-34)54-49(60)43(56-51(62)45(53-47)32-41-17-10-28-66-41)29-36-18-23-39(24-19-36)38-15-8-3-9-16-38/h1-21,23-26,28,42-46H,22,27,29-33H2,(H,53,58)(H,54,60)(H,55,59)(H,56,62)(H,57,61)(H,63,64)/t42-,43+,44-,45-,46-/m1/s1
• InChIKey: JEGHXTMJBRIKRT-KIVLRVLQSA-N
• XLogP: 5.22
• TPSA: 192.03 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	906.07
LogP ≤ 5	5.22
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 (2R)-3-phenyl-2-[[(6R,9S,12R,15R)-4,7,10,13-tetraoxo-12-(2-phenylethyl)-9-[(4-phenylphenyl)methyl]-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 (2R)-3-phenyl-2-[[(6R,9S,12R,15R)-4,7,10,13-tetraoxo-12-(2-phenylethyl)-9-[(4-phenylphenyl)methyl]-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 89307764) is (2R)-3-phenyl-2-[[(6R,9S,12R,15R)-4,7,10,13-tetraoxo-12-(2-phenylethyl)-9-[(4-phenylphenyl)methyl]-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 (2R)-3-phenyl-2-[[(6R,9S,12R,15R)-4,7,10,13-tetraoxo-12-(2-phenylethyl)-9-[(4-phenylphenyl)methyl]-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 (2R)-3-phenyl-2-[[(6R,9S,12R,15R)-4,7,10,13-tetraoxo-12-(2-phenylethyl)-9-[(4-phenylphenyl)methyl]-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 O=C1COc2ccc(cc2)C[C@H](C(=O)N[C@H](Cc2ccccc2)C(=O)O)NC(=O)[C@@H](CCc2ccccc2)NC(=O)[C@H](Cc2ccc(-c3ccccc3)cc2)NC(=O)[C@@H](Cc2cccs2)N1.

What is the InChIKey of (2R)-3-phenyl-2-[[(6R,9S,12R,15R)-4,7,10,13-tetraoxo-12-(2-phenylethyl)-9-[(4-phenylphenyl)methyl]-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 JEGHXTMJBRIKRT-KIVLRVLQSA-N. The full InChI is InChI=1S/C52H51N5O8S/c58-47-33-65-40-25-20-37(21-26-40)30-44(50(61)57-46(52(63)64)31-35-13-6-2-7-14-35)55-48(59)42(27-22-34-11-4-1-5-12-34)54-49(60)43(56-51(62)45(53-47)32-41-17-10-28-66-41)29-36-18-23-39(24-19-36)38-15-8-3-9-16-38/h1-21,23-26,28,42-46H,22,27,29-33H2,(H,53,58)(H,54,60)(H,55,59)(H,56,62)(H,57,61)(H,63,64)/t42-,43+,44-,45-,46-/m1/s1.

What are the key properties of (2R)-3-phenyl-2-[[(6R,9S,12R,15R)-4,7,10,13-tetraoxo-12-(2-phenylethyl)-9-[(4-phenylphenyl)methyl]-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?

(2R)-3-phenyl-2-[[(6R,9S,12R,15R)-4,7,10,13-tetraoxo-12-(2-phenylethyl)-9-[(4-phenylphenyl)methyl]-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 906.07 g/mol, XLogP of 5.22, 13 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-3-phenyl-2-[[(6R,9S,12R,15R)-4,7,10,13-tetraoxo-12-(2-phenylethyl)-9-[(4-phenylphenyl)methyl]-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 89307764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).