(8R,11S,14S,17R)-14-(carboxymethyl)-3,6,9,12,15-pentaoxo-11-[(4-phenylphenyl)methyl]-8-(thiophen-2-ylmethyl)-2,7,10,13,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carboxylic acid

C39H39N5O9S — CID 45140846

About (8R,11S,14S,17R)-14-(carboxymethyl)-3,6,9,12,15-pentaoxo-11-[(4-phenylphenyl)methyl]-8-(thiophen-2-ylmethyl)-2,7,10,13,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carboxylic acid

(8R,11S,14S,17R)-14-(carboxymethyl)-3,6,9,12,15-pentaoxo-11-[(4-phenylphenyl)methyl]-8-(thiophen-2-ylmethyl)-2,7,10,13,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carboxylic acid (PubChem CID 45140846) has the molecular formula C39H39N5O9S and a molecular weight of 753.83 g/mol. Its IUPAC name is (8R,11S,14S,17R)-14-(carboxymethyl)-3,6,9,12,15-pentaoxo-11-[(4-phenylphenyl)methyl]-8-(thiophen-2-ylmethyl)-2,7,10,13,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carboxylic acid.

Molecular Properties

• Compound Name: (8R,11S,14S,17R)-14-(carboxymethyl)-3,6,9,12,15-pentaoxo-11-[(4-phenylphenyl)methyl]-8-(thiophen-2-ylmethyl)-2,7,10,13,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carboxylic acid
• PubChem CID: 45140846
• Molecular Formula: C39H39N5O9S
• Molecular Weight: 753.83 g/mol
• Exact Mass: 753.25
• IUPAC Name: (8R,11S,14S,17R)-14-(carboxymethyl)-3,6,9,12,15-pentaoxo-11-[(4-phenylphenyl)methyl]-8-(thiophen-2-ylmethyl)-2,7,10,13,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carboxylic acid
• SMILES: O=C(O)C[C@@H]1NC(=O)[C@H](Cc2ccc(-c3ccccc3)cc2)NC(=O)[C@@H](Cc2cccs2)NC(=O)CCC(=O)Nc2ccc(cc2)C[C@H](C(=O)O)NC1=O
• InChI: InChI=1S/C39H39N5O9S/c45-33-16-17-34(46)41-30(21-28-7-4-18-54-28)37(50)42-29(19-23-8-12-26(13-9-23)25-5-2-1-3-6-25)36(49)43-31(22-35(47)48)38(51)44-32(39(52)53)20-24-10-14-27(40-33)15-11-24/h1-15,18,29-32H,16-17,19-22H2,(H,40,45)(H,41,46)(H,42,50)(H,43,49)(H,44,51)(H,47,48)(H,52,53)/t29-,30+,31-,32+/m0/s1
• InChIKey: MWJAAHAZSMLTGV-MLMSKLGMSA-N
• XLogP: 2.67
• TPSA: 220.10 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	753.83
LogP ≤ 5	2.67
H-Bond Donors ≤ 5	7
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 (8R,11S,14S,17R)-14-(carboxymethyl)-3,6,9,12,15-pentaoxo-11-[(4-phenylphenyl)methyl]-8-(thiophen-2-ylmethyl)-2,7,10,13,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carboxylic acid?

The IUPAC name of (8R,11S,14S,17R)-14-(carboxymethyl)-3,6,9,12,15-pentaoxo-11-[(4-phenylphenyl)methyl]-8-(thiophen-2-ylmethyl)-2,7,10,13,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carboxylic acid (CID 45140846) is (8R,11S,14S,17R)-14-(carboxymethyl)-3,6,9,12,15-pentaoxo-11-[(4-phenylphenyl)methyl]-8-(thiophen-2-ylmethyl)-2,7,10,13,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carboxylic acid.

What is the SMILES notation for (8R,11S,14S,17R)-14-(carboxymethyl)-3,6,9,12,15-pentaoxo-11-[(4-phenylphenyl)methyl]-8-(thiophen-2-ylmethyl)-2,7,10,13,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carboxylic acid?

The canonical SMILES for (8R,11S,14S,17R)-14-(carboxymethyl)-3,6,9,12,15-pentaoxo-11-[(4-phenylphenyl)methyl]-8-(thiophen-2-ylmethyl)-2,7,10,13,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carboxylic acid is O=C(O)C[C@@H]1NC(=O)[C@H](Cc2ccc(-c3ccccc3)cc2)NC(=O)[C@@H](Cc2cccs2)NC(=O)CCC(=O)Nc2ccc(cc2)C[C@H](C(=O)O)NC1=O.

What is the InChIKey of (8R,11S,14S,17R)-14-(carboxymethyl)-3,6,9,12,15-pentaoxo-11-[(4-phenylphenyl)methyl]-8-(thiophen-2-ylmethyl)-2,7,10,13,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carboxylic acid?

The InChIKey is MWJAAHAZSMLTGV-MLMSKLGMSA-N. The full InChI is InChI=1S/C39H39N5O9S/c45-33-16-17-34(46)41-30(21-28-7-4-18-54-28)37(50)42-29(19-23-8-12-26(13-9-23)25-5-2-1-3-6-25)36(49)43-31(22-35(47)48)38(51)44-32(39(52)53)20-24-10-14-27(40-33)15-11-24/h1-15,18,29-32H,16-17,19-22H2,(H,40,45)(H,41,46)(H,42,50)(H,43,49)(H,44,51)(H,47,48)(H,52,53)/t29-,30+,31-,32+/m0/s1.

What are the key properties of (8R,11S,14S,17R)-14-(carboxymethyl)-3,6,9,12,15-pentaoxo-11-[(4-phenylphenyl)methyl]-8-(thiophen-2-ylmethyl)-2,7,10,13,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carboxylic acid?

(8R,11S,14S,17R)-14-(carboxymethyl)-3,6,9,12,15-pentaoxo-11-[(4-phenylphenyl)methyl]-8-(thiophen-2-ylmethyl)-2,7,10,13,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carboxylic acid has a molecular weight of 753.83 g/mol, XLogP of 2.67, 8 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (8R,11S,14S,17R)-14-(carboxymethyl)-3,6,9,12,15-pentaoxo-11-[(4-phenylphenyl)methyl]-8-(thiophen-2-ylmethyl)-2,7,10,13,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carboxylic acid is sourced from PubChem (CID 45140846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).