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

C61H59N5O8 — CID 89307752

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

(2R)-4-phenyl-2-[[(6S,9R,12S,15S)-4,7,10,13-tetraoxo-12-(2-phenylethyl)-6,9-bis[(4-phenylphenyl)methyl]-2-oxa-5,8,11,14-tetrazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carbonyl]amino]butanoic acid (PubChem CID 89307752) has the molecular formula C61H59N5O8 and a molecular weight of 990.17 g/mol. Its IUPAC name is (2R)-4-phenyl-2-[[(6S,9R,12S,15S)-4,7,10,13-tetraoxo-12-(2-phenylethyl)-6,9-bis[(4-phenylphenyl)methyl]-2-oxa-5,8,11,14-tetrazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carbonyl]amino]butanoic acid.

Molecular Properties

• Compound Name: (2R)-4-phenyl-2-[[(6S,9R,12S,15S)-4,7,10,13-tetraoxo-12-(2-phenylethyl)-6,9-bis[(4-phenylphenyl)methyl]-2-oxa-5,8,11,14-tetrazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carbonyl]amino]butanoic acid
• PubChem CID: 89307752
• Molecular Formula: C61H59N5O8
• Molecular Weight: 990.17 g/mol
• Exact Mass: 989.44
• IUPAC Name: (2R)-4-phenyl-2-[[(6S,9R,12S,15S)-4,7,10,13-tetraoxo-12-(2-phenylethyl)-6,9-bis[(4-phenylphenyl)methyl]-2-oxa-5,8,11,14-tetrazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carbonyl]amino]butanoic acid
• SMILES: O=C1COc2ccc(cc2)C[C@@H](C(=O)N[C@H](CCc2ccccc2)C(=O)O)NC(=O)[C@H](CCc2ccccc2)NC(=O)[C@@H](Cc2ccc(-c3ccccc3)cc2)NC(=O)[C@H](Cc2ccc(-c3ccccc3)cc2)N1
• InChI: InChI=1S/C61H59N5O8/c67-56-40-74-50-33-25-45(26-34-50)39-55(60(71)64-52(61(72)73)36-28-42-15-7-2-8-16-42)65-57(68)51(35-27-41-13-5-1-6-14-41)63-59(70)54(38-44-23-31-49(32-24-44)47-19-11-4-12-20-47)66-58(69)53(62-56)37-43-21-29-48(30-22-43)46-17-9-3-10-18-46/h1-26,29-34,51-55H,27-28,35-40H2,(H,62,67)(H,63,70)(H,64,71)(H,65,68)(H,66,69)(H,72,73)/t51-,52+,53-,54+,55-/m0/s1
• InChIKey: AZYZMXBGWYAHHV-XOZGCQCTSA-N
• XLogP: 7.22
• TPSA: 192.03 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	990.17
LogP ≤ 5	7.22
H-Bond Donors ≤ 5	6
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 (2R)-4-phenyl-2-[[(6S,9R,12S,15S)-4,7,10,13-tetraoxo-12-(2-phenylethyl)-6,9-bis[(4-phenylphenyl)methyl]-2-oxa-5,8,11,14-tetrazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carbonyl]amino]butanoic acid?

The IUPAC name of (2R)-4-phenyl-2-[[(6S,9R,12S,15S)-4,7,10,13-tetraoxo-12-(2-phenylethyl)-6,9-bis[(4-phenylphenyl)methyl]-2-oxa-5,8,11,14-tetrazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carbonyl]amino]butanoic acid (CID 89307752) is (2R)-4-phenyl-2-[[(6S,9R,12S,15S)-4,7,10,13-tetraoxo-12-(2-phenylethyl)-6,9-bis[(4-phenylphenyl)methyl]-2-oxa-5,8,11,14-tetrazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carbonyl]amino]butanoic acid.

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

The canonical SMILES for (2R)-4-phenyl-2-[[(6S,9R,12S,15S)-4,7,10,13-tetraoxo-12-(2-phenylethyl)-6,9-bis[(4-phenylphenyl)methyl]-2-oxa-5,8,11,14-tetrazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carbonyl]amino]butanoic acid is O=C1COc2ccc(cc2)C[C@@H](C(=O)N[C@H](CCc2ccccc2)C(=O)O)NC(=O)[C@H](CCc2ccccc2)NC(=O)[C@@H](Cc2ccc(-c3ccccc3)cc2)NC(=O)[C@H](Cc2ccc(-c3ccccc3)cc2)N1.

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

The InChIKey is AZYZMXBGWYAHHV-XOZGCQCTSA-N. The full InChI is InChI=1S/C61H59N5O8/c67-56-40-74-50-33-25-45(26-34-50)39-55(60(71)64-52(61(72)73)36-28-42-15-7-2-8-16-42)65-57(68)51(35-27-41-13-5-1-6-14-41)63-59(70)54(38-44-23-31-49(32-24-44)47-19-11-4-12-20-47)66-58(69)53(62-56)37-43-21-29-48(30-22-43)46-17-9-3-10-18-46/h1-26,29-34,51-55H,27-28,35-40H2,(H,62,67)(H,63,70)(H,64,71)(H,65,68)(H,66,69)(H,72,73)/t51-,52+,53-,54+,55-/m0/s1.

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

(2R)-4-phenyl-2-[[(6S,9R,12S,15S)-4,7,10,13-tetraoxo-12-(2-phenylethyl)-6,9-bis[(4-phenylphenyl)methyl]-2-oxa-5,8,11,14-tetrazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carbonyl]amino]butanoic acid has a molecular weight of 990.17 g/mol, XLogP of 7.22, 15 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-4-phenyl-2-[[(6S,9R,12S,15S)-4,7,10,13-tetraoxo-12-(2-phenylethyl)-6,9-bis[(4-phenylphenyl)methyl]-2-oxa-5,8,11,14-tetrazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carbonyl]amino]butanoic acid is sourced from PubChem (CID 89307752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).