(2S)-2-[[(8S,11R,14S,17R)-14-benzyl-5,5-dimethyl-3,6,9,12,15-pentaoxo-8-(2-phenylethyl)-11-[(4-phenylphenyl)methyl]-2,7,10,13,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carbonyl]amino]-3-phenylpropanoic acid

C58H60N6O8 — CID 89307759

About (2S)-2-[[(8S,11R,14S,17R)-14-benzyl-5,5-dimethyl-3,6,9,12,15-pentaoxo-8-(2-phenylethyl)-11-[(4-phenylphenyl)methyl]-2,7,10,13,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carbonyl]amino]-3-phenylpropanoic acid

(2S)-2-[[(8S,11R,14S,17R)-14-benzyl-5,5-dimethyl-3,6,9,12,15-pentaoxo-8-(2-phenylethyl)-11-[(4-phenylphenyl)methyl]-2,7,10,13,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carbonyl]amino]-3-phenylpropanoic acid (PubChem CID 89307759) has the molecular formula C58H60N6O8 and a molecular weight of 969.15 g/mol. Its IUPAC name is (2S)-2-[[(8S,11R,14S,17R)-14-benzyl-5,5-dimethyl-3,6,9,12,15-pentaoxo-8-(2-phenylethyl)-11-[(4-phenylphenyl)methyl]-2,7,10,13,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carbonyl]amino]-3-phenylpropanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(8S,11R,14S,17R)-14-benzyl-5,5-dimethyl-3,6,9,12,15-pentaoxo-8-(2-phenylethyl)-11-[(4-phenylphenyl)methyl]-2,7,10,13,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carbonyl]amino]-3-phenylpropanoic acid
• PubChem CID: 89307759
• Molecular Formula: C58H60N6O8
• Molecular Weight: 969.15 g/mol
• Exact Mass: 968.45
• IUPAC Name: (2S)-2-[[(8S,11R,14S,17R)-14-benzyl-5,5-dimethyl-3,6,9,12,15-pentaoxo-8-(2-phenylethyl)-11-[(4-phenylphenyl)methyl]-2,7,10,13,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carbonyl]amino]-3-phenylpropanoic acid
• SMILES: CC1(C)CC(=O)Nc2ccc(cc2)C[C@H](C(=O)N[C@@H](Cc2ccccc2)C(=O)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](Cc2ccc(-c3ccccc3)cc2)NC(=O)[C@H](CCc2ccccc2)NC1=O
• InChI: InChI=1S/C58H60N6O8/c1-58(2)37-51(65)59-45-30-25-42(26-31-45)35-49(55(69)63-50(56(70)71)36-40-19-11-5-12-20-40)62-53(67)47(33-39-17-9-4-10-18-39)61-54(68)48(34-41-23-28-44(29-24-41)43-21-13-6-14-22-43)60-52(66)46(64-57(58)72)32-27-38-15-7-3-8-16-38/h3-26,28-31,46-50H,27,32-37H2,1-2H3,(H,59,65)(H,60,66)(H,61,68)(H,62,67)(H,63,69)(H,64,72)(H,70,71)/t46-,47-,48+,49+,50-/m0/s1
• InChIKey: JQXXZEAUFNGPSS-WYJLHLRJSA-N
• XLogP: 6.13
• TPSA: 211.90 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	969.15
LogP ≤ 5	6.13
H-Bond Donors ≤ 5	7
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 (2S)-2-[[(8S,11R,14S,17R)-14-benzyl-5,5-dimethyl-3,6,9,12,15-pentaoxo-8-(2-phenylethyl)-11-[(4-phenylphenyl)methyl]-2,7,10,13,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carbonyl]amino]-3-phenylpropanoic acid?

The IUPAC name of (2S)-2-[[(8S,11R,14S,17R)-14-benzyl-5,5-dimethyl-3,6,9,12,15-pentaoxo-8-(2-phenylethyl)-11-[(4-phenylphenyl)methyl]-2,7,10,13,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carbonyl]amino]-3-phenylpropanoic acid (CID 89307759) is (2S)-2-[[(8S,11R,14S,17R)-14-benzyl-5,5-dimethyl-3,6,9,12,15-pentaoxo-8-(2-phenylethyl)-11-[(4-phenylphenyl)methyl]-2,7,10,13,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carbonyl]amino]-3-phenylpropanoic acid.

What is the SMILES notation for (2S)-2-[[(8S,11R,14S,17R)-14-benzyl-5,5-dimethyl-3,6,9,12,15-pentaoxo-8-(2-phenylethyl)-11-[(4-phenylphenyl)methyl]-2,7,10,13,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carbonyl]amino]-3-phenylpropanoic acid?

The canonical SMILES for (2S)-2-[[(8S,11R,14S,17R)-14-benzyl-5,5-dimethyl-3,6,9,12,15-pentaoxo-8-(2-phenylethyl)-11-[(4-phenylphenyl)methyl]-2,7,10,13,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carbonyl]amino]-3-phenylpropanoic acid is CC1(C)CC(=O)Nc2ccc(cc2)C[C@H](C(=O)N[C@@H](Cc2ccccc2)C(=O)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](Cc2ccc(-c3ccccc3)cc2)NC(=O)[C@H](CCc2ccccc2)NC1=O.

What is the InChIKey of (2S)-2-[[(8S,11R,14S,17R)-14-benzyl-5,5-dimethyl-3,6,9,12,15-pentaoxo-8-(2-phenylethyl)-11-[(4-phenylphenyl)methyl]-2,7,10,13,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carbonyl]amino]-3-phenylpropanoic acid?

The InChIKey is JQXXZEAUFNGPSS-WYJLHLRJSA-N. The full InChI is InChI=1S/C58H60N6O8/c1-58(2)37-51(65)59-45-30-25-42(26-31-45)35-49(55(69)63-50(56(70)71)36-40-19-11-5-12-20-40)62-53(67)47(33-39-17-9-4-10-18-39)61-54(68)48(34-41-23-28-44(29-24-41)43-21-13-6-14-22-43)60-52(66)46(64-57(58)72)32-27-38-15-7-3-8-16-38/h3-26,28-31,46-50H,27,32-37H2,1-2H3,(H,59,65)(H,60,66)(H,61,68)(H,62,67)(H,63,69)(H,64,72)(H,70,71)/t46-,47-,48+,49+,50-/m0/s1.

What are the key properties of (2S)-2-[[(8S,11R,14S,17R)-14-benzyl-5,5-dimethyl-3,6,9,12,15-pentaoxo-8-(2-phenylethyl)-11-[(4-phenylphenyl)methyl]-2,7,10,13,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carbonyl]amino]-3-phenylpropanoic acid?

(2S)-2-[[(8S,11R,14S,17R)-14-benzyl-5,5-dimethyl-3,6,9,12,15-pentaoxo-8-(2-phenylethyl)-11-[(4-phenylphenyl)methyl]-2,7,10,13,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carbonyl]amino]-3-phenylpropanoic acid has a molecular weight of 969.15 g/mol, XLogP of 6.13, 13 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(8S,11R,14S,17R)-14-benzyl-5,5-dimethyl-3,6,9,12,15-pentaoxo-8-(2-phenylethyl)-11-[(4-phenylphenyl)methyl]-2,7,10,13,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carbonyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 89307759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).