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

C38H38BrN5O8S — CID 70919951

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

(4R,8R,11S,14R,17S)-14-benzyl-11-[(4-bromophenyl)methyl]-4-hydroxy-3,6,9,12,15-pentaoxo-8-(thiophen-2-ylmethyl)-2,7,10,13,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carboxylic acid (PubChem CID 70919951) has the molecular formula C38H38BrN5O8S and a molecular weight of 804.72 g/mol. Its IUPAC name is (4R,8R,11S,14R,17S)-14-benzyl-11-[(4-bromophenyl)methyl]-4-hydroxy-3,6,9,12,15-pentaoxo-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: (4R,8R,11S,14R,17S)-14-benzyl-11-[(4-bromophenyl)methyl]-4-hydroxy-3,6,9,12,15-pentaoxo-8-(thiophen-2-ylmethyl)-2,7,10,13,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carboxylic acid
• PubChem CID: 70919951
• Molecular Formula: C38H38BrN5O8S
• Molecular Weight: 804.72 g/mol
• Exact Mass: 803.16
• IUPAC Name: (4R,8R,11S,14R,17S)-14-benzyl-11-[(4-bromophenyl)methyl]-4-hydroxy-3,6,9,12,15-pentaoxo-8-(thiophen-2-ylmethyl)-2,7,10,13,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carboxylic acid
• SMILES: O=C1C[C@@H](O)C(=O)Nc2ccc(cc2)C[C@@H](C(=O)O)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(Br)cc2)NC(=O)[C@@H](Cc2cccs2)N1
• InChI: InChI=1S/C38H38BrN5O8S/c39-25-12-8-23(9-13-25)18-29-34(47)42-28(17-22-5-2-1-3-6-22)35(48)44-31(38(51)52)19-24-10-14-26(15-11-24)40-37(50)32(45)21-33(46)41-30(36(49)43-29)20-27-7-4-16-53-27/h1-16,28-32,45H,17-21H2,(H,40,50)(H,41,46)(H,42,47)(H,43,49)(H,44,48)(H,51,52)/t28-,29+,30-,31+,32-/m1/s1
• InChIKey: FNRYVGJWNBYSOO-IUHCWXKNSA-N
• XLogP: 2.51
• TPSA: 203.03 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	804.72
LogP ≤ 5	2.51
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 (4R,8R,11S,14R,17S)-14-benzyl-11-[(4-bromophenyl)methyl]-4-hydroxy-3,6,9,12,15-pentaoxo-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 (4R,8R,11S,14R,17S)-14-benzyl-11-[(4-bromophenyl)methyl]-4-hydroxy-3,6,9,12,15-pentaoxo-8-(thiophen-2-ylmethyl)-2,7,10,13,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carboxylic acid (CID 70919951) is (4R,8R,11S,14R,17S)-14-benzyl-11-[(4-bromophenyl)methyl]-4-hydroxy-3,6,9,12,15-pentaoxo-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 (4R,8R,11S,14R,17S)-14-benzyl-11-[(4-bromophenyl)methyl]-4-hydroxy-3,6,9,12,15-pentaoxo-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 (4R,8R,11S,14R,17S)-14-benzyl-11-[(4-bromophenyl)methyl]-4-hydroxy-3,6,9,12,15-pentaoxo-8-(thiophen-2-ylmethyl)-2,7,10,13,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carboxylic acid is O=C1C[C@@H](O)C(=O)Nc2ccc(cc2)C[C@@H](C(=O)O)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(Br)cc2)NC(=O)[C@@H](Cc2cccs2)N1.

What is the InChIKey of (4R,8R,11S,14R,17S)-14-benzyl-11-[(4-bromophenyl)methyl]-4-hydroxy-3,6,9,12,15-pentaoxo-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 FNRYVGJWNBYSOO-IUHCWXKNSA-N. The full InChI is InChI=1S/C38H38BrN5O8S/c39-25-12-8-23(9-13-25)18-29-34(47)42-28(17-22-5-2-1-3-6-22)35(48)44-31(38(51)52)19-24-10-14-26(15-11-24)40-37(50)32(45)21-33(46)41-30(36(49)43-29)20-27-7-4-16-53-27/h1-16,28-32,45H,17-21H2,(H,40,50)(H,41,46)(H,42,47)(H,43,49)(H,44,48)(H,51,52)/t28-,29+,30-,31+,32-/m1/s1.

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

(4R,8R,11S,14R,17S)-14-benzyl-11-[(4-bromophenyl)methyl]-4-hydroxy-3,6,9,12,15-pentaoxo-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 804.72 g/mol, XLogP of 2.51, 7 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,8R,11S,14R,17S)-14-benzyl-11-[(4-bromophenyl)methyl]-4-hydroxy-3,6,9,12,15-pentaoxo-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 70919951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).