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

C39H43N5O8S — CID 70884794

IUPAC(8R,11S,14R,17S)-14-benzyl-8-(2,3-dihydrothiophen-2-ylmethyl)-11-[(4-methoxyphenyl)methyl]-3,6,9,12,15-pentaoxo-2,7,10,13,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carboxylic acid
SMILESCOc1ccc(C[C@@H]2NC(=O)[C@@H](CC3CC=CS3)NC(=O)CCC(=O)Nc3ccc(cc3)C[C@@H](C(=O)O)NC(=O)[C@@H](Cc3ccccc3)NC2=O)cc1
InChIInChI=1S/C39H43N5O8S/c1-52-28-15-11-26(12-16-28)21-31-36(47)42-30(20-24-6-3-2-4-7-24)37(48)44-33(39(50)51)22-25-9-13-27(14-10-25)40-34(45)17-18-35(46)41-32(38(49)43-31)23-29-8-5-19-53-29/h2-7,9-16,19,29-33H,8,17-18,20-23H2,1H3,(H,40,45)(H,41,46)(H,42,47)(H,43,49)(H,44,48)(H,50,51)/t29?,30-,31+,32-,33+/m1/s1
InChIKeyHBZRKERKUXCZRI-MVIGPCKUSA-N
MW741.87 g/mol
LogP2.89
Rot. Bonds8

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

(8R,11S,14R,17S)-14-benzyl-8-(2,3-dihydrothiophen-2-ylmethyl)-11-[(4-methoxyphenyl)methyl]-3,6,9,12,15-pentaoxo-2,7,10,13,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carboxylic acid (PubChem CID 70884794) has the molecular formula C39H43N5O8S and a molecular weight of 741.87 g/mol. Its IUPAC name is (8R,11S,14R,17S)-14-benzyl-8-(2,3-dihydrothiophen-2-ylmethyl)-11-[(4-methoxyphenyl)methyl]-3,6,9,12,15-pentaoxo-2,7,10,13,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carboxylic acid.

Molecular Properties

Compound Name(8R,11S,14R,17S)-14-benzyl-8-(2,3-dihydrothiophen-2-ylmethyl)-11-[(4-methoxyphenyl)methyl]-3,6,9,12,15-pentaoxo-2,7,10,13,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carboxylic acid
PubChem CID70884794
Molecular FormulaC39H43N5O8S
Molecular Weight741.87 g/mol
Exact Mass741.28
IUPAC Name(8R,11S,14R,17S)-14-benzyl-8-(2,3-dihydrothiophen-2-ylmethyl)-11-[(4-methoxyphenyl)methyl]-3,6,9,12,15-pentaoxo-2,7,10,13,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carboxylic acid
SMILESCOc1ccc(C[C@@H]2NC(=O)[C@@H](CC3CC=CS3)NC(=O)CCC(=O)Nc3ccc(cc3)C[C@@H](C(=O)O)NC(=O)[C@@H](Cc3ccccc3)NC2=O)cc1
InChIInChI=1S/C39H43N5O8S/c1-52-28-15-11-26(12-16-28)21-31-36(47)42-30(20-24-6-3-2-4-7-24)37(48)44-33(39(50)51)22-25-9-13-27(14-10-25)40-34(45)17-18-35(46)41-32(38(49)43-31)23-29-8-5-19-53-29/h2-7,9-16,19,29-33H,8,17-18,20-23H2,1H3,(H,40,45)(H,41,46)(H,42,47)(H,43,49)(H,44,48)(H,50,51)/t29?,30-,31+,32-,33+/m1/s1
InChIKeyHBZRKERKUXCZRI-MVIGPCKUSA-N
XLogP2.89
TPSA192.03 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500741.87
LogP ≤ 52.89
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (8R,11S,14R,17S)-14-benzyl-8-(2,3-dihydrothiophen-2-ylmethyl)-11-[(4-methoxyphenyl)methyl]-3,6,9,12,15-pentaoxo-2,7,10,13,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carboxylic acid?
The IUPAC name of (8R,11S,14R,17S)-14-benzyl-8-(2,3-dihydrothiophen-2-ylmethyl)-11-[(4-methoxyphenyl)methyl]-3,6,9,12,15-pentaoxo-2,7,10,13,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carboxylic acid (CID 70884794) is (8R,11S,14R,17S)-14-benzyl-8-(2,3-dihydrothiophen-2-ylmethyl)-11-[(4-methoxyphenyl)methyl]-3,6,9,12,15-pentaoxo-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,14R,17S)-14-benzyl-8-(2,3-dihydrothiophen-2-ylmethyl)-11-[(4-methoxyphenyl)methyl]-3,6,9,12,15-pentaoxo-2,7,10,13,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carboxylic acid?
The canonical SMILES for (8R,11S,14R,17S)-14-benzyl-8-(2,3-dihydrothiophen-2-ylmethyl)-11-[(4-methoxyphenyl)methyl]-3,6,9,12,15-pentaoxo-2,7,10,13,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carboxylic acid is COc1ccc(C[C@@H]2NC(=O)[C@@H](CC3CC=CS3)NC(=O)CCC(=O)Nc3ccc(cc3)C[C@@H](C(=O)O)NC(=O)[C@@H](Cc3ccccc3)NC2=O)cc1.
What is the InChIKey of (8R,11S,14R,17S)-14-benzyl-8-(2,3-dihydrothiophen-2-ylmethyl)-11-[(4-methoxyphenyl)methyl]-3,6,9,12,15-pentaoxo-2,7,10,13,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carboxylic acid?
The InChIKey is HBZRKERKUXCZRI-MVIGPCKUSA-N. The full InChI is InChI=1S/C39H43N5O8S/c1-52-28-15-11-26(12-16-28)21-31-36(47)42-30(20-24-6-3-2-4-7-24)37(48)44-33(39(50)51)22-25-9-13-27(14-10-25)40-34(45)17-18-35(46)41-32(38(49)43-31)23-29-8-5-19-53-29/h2-7,9-16,19,29-33H,8,17-18,20-23H2,1H3,(H,40,45)(H,41,46)(H,42,47)(H,43,49)(H,44,48)(H,50,51)/t29?,30-,31+,32-,33+/m1/s1.
What are the key properties of (8R,11S,14R,17S)-14-benzyl-8-(2,3-dihydrothiophen-2-ylmethyl)-11-[(4-methoxyphenyl)methyl]-3,6,9,12,15-pentaoxo-2,7,10,13,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carboxylic acid?
(8R,11S,14R,17S)-14-benzyl-8-(2,3-dihydrothiophen-2-ylmethyl)-11-[(4-methoxyphenyl)methyl]-3,6,9,12,15-pentaoxo-2,7,10,13,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carboxylic acid has a molecular weight of 741.87 g/mol, XLogP of 2.89, 8 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,11S,14R,17S)-14-benzyl-8-(2,3-dihydrothiophen-2-ylmethyl)-11-[(4-methoxyphenyl)methyl]-3,6,9,12,15-pentaoxo-2,7,10,13,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carboxylic acid is sourced from PubChem (CID 70884794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).