2-[[(6S,9R,15S)-14-(5-hydroxy-2-methylphenyl)-4,7,10,13-tetraoxo-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]acetic acid

C44H43N5O9S — CID 143947702

About 2-[[(6S,9R,15S)-14-(5-hydroxy-2-methylphenyl)-4,7,10,13-tetraoxo-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]acetic acid

2-[[(6S,9R,15S)-14-(5-hydroxy-2-methylphenyl)-4,7,10,13-tetraoxo-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]acetic acid (PubChem CID 143947702) has the molecular formula C44H43N5O9S and a molecular weight of 817.92 g/mol. Its IUPAC name is 2-[[(6S,9R,15S)-14-(5-hydroxy-2-methylphenyl)-4,7,10,13-tetraoxo-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]acetic acid.

Molecular Properties

• Compound Name: 2-[[(6S,9R,15S)-14-(5-hydroxy-2-methylphenyl)-4,7,10,13-tetraoxo-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]acetic acid
• PubChem CID: 143947702
• Molecular Formula: C44H43N5O9S
• Molecular Weight: 817.92 g/mol
• Exact Mass: 817.28
• IUPAC Name: 2-[[(6S,9R,15S)-14-(5-hydroxy-2-methylphenyl)-4,7,10,13-tetraoxo-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]acetic acid
• SMILES: Cc1ccc(O)cc1N1C(=O)CNC(=O)[C@@H](Cc2ccc(-c3ccccc3)cc2)NC(=O)[C@H](Cc2cccs2)NC(=O)COc2ccc(cc2)C[C@H]1C(=O)NCC(=O)O
• InChI: InChI=1S/C44H43N5O9S/c1-27-9-16-32(50)22-37(27)49-38(44(57)46-25-41(53)54)21-29-12-17-33(18-13-29)58-26-39(51)47-36(23-34-8-5-19-59-34)43(56)48-35(42(55)45-24-40(49)52)20-28-10-14-31(15-11-28)30-6-3-2-4-7-30/h2-19,22,35-36,38,50H,20-21,23-26H2,1H3,(H,45,55)(H,46,57)(H,47,51)(H,48,56)(H,53,54)/t35-,36+,38+/m1/s1
• InChIKey: YZVHAHLPMUMPPB-PIFNACGGSA-N
• XLogP: 3.54
• TPSA: 203.47 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	817.92
LogP ≤ 5	3.54
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'crown_ether', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[(6S,9R,15S)-14-(5-hydroxy-2-methylphenyl)-4,7,10,13-tetraoxo-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]acetic acid?

The IUPAC name of 2-[[(6S,9R,15S)-14-(5-hydroxy-2-methylphenyl)-4,7,10,13-tetraoxo-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]acetic acid (CID 143947702) is 2-[[(6S,9R,15S)-14-(5-hydroxy-2-methylphenyl)-4,7,10,13-tetraoxo-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]acetic acid.

What is the SMILES notation for 2-[[(6S,9R,15S)-14-(5-hydroxy-2-methylphenyl)-4,7,10,13-tetraoxo-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]acetic acid?

The canonical SMILES for 2-[[(6S,9R,15S)-14-(5-hydroxy-2-methylphenyl)-4,7,10,13-tetraoxo-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]acetic acid is Cc1ccc(O)cc1N1C(=O)CNC(=O)[C@@H](Cc2ccc(-c3ccccc3)cc2)NC(=O)[C@H](Cc2cccs2)NC(=O)COc2ccc(cc2)C[C@H]1C(=O)NCC(=O)O.

What is the InChIKey of 2-[[(6S,9R,15S)-14-(5-hydroxy-2-methylphenyl)-4,7,10,13-tetraoxo-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]acetic acid?

The InChIKey is YZVHAHLPMUMPPB-PIFNACGGSA-N. The full InChI is InChI=1S/C44H43N5O9S/c1-27-9-16-32(50)22-37(27)49-38(44(57)46-25-41(53)54)21-29-12-17-33(18-13-29)58-26-39(51)47-36(23-34-8-5-19-59-34)43(56)48-35(42(55)45-24-40(49)52)20-28-10-14-31(15-11-28)30-6-3-2-4-7-30/h2-19,22,35-36,38,50H,20-21,23-26H2,1H3,(H,45,55)(H,46,57)(H,47,51)(H,48,56)(H,53,54)/t35-,36+,38+/m1/s1.

What are the key properties of 2-[[(6S,9R,15S)-14-(5-hydroxy-2-methylphenyl)-4,7,10,13-tetraoxo-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]acetic acid?

2-[[(6S,9R,15S)-14-(5-hydroxy-2-methylphenyl)-4,7,10,13-tetraoxo-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]acetic acid has a molecular weight of 817.92 g/mol, XLogP of 3.54, 9 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(6S,9R,15S)-14-(5-hydroxy-2-methylphenyl)-4,7,10,13-tetraoxo-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]acetic acid is sourced from PubChem (CID 143947702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).