(8R,11S,14R,17S)-14-benzyl-8-(2,3-dihydrothiophen-2-ylmethyl)-11-[(3,4-dimethoxyphenyl)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

C40H45N5O9S — CID 70884938

IUPAC(8R,11S,14R,17S)-14-benzyl-8-(2,3-dihydrothiophen-2-ylmethyl)-11-[(3,4-dimethoxyphenyl)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)cc1OC
InChIInChI=1S/C40H45N5O9S/c1-53-33-15-12-26(22-34(33)54-2)21-30-37(48)43-29(19-24-7-4-3-5-8-24)38(49)45-32(40(51)52)20-25-10-13-27(14-11-25)41-35(46)16-17-36(47)42-31(39(50)44-30)23-28-9-6-18-55-28/h3-8,10-15,18,22,28-32H,9,16-17,19-21,23H2,1-2H3,(H,41,46)(H,42,47)(H,43,48)(H,44,50)(H,45,49)(H,51,52)/t28?,29-,30+,31-,32+/m1/s1
InChIKeyZSBDGEHLRPXFGZ-KDEZDQJESA-N
MW771.89 g/mol
LogP2.90
Rot. Bonds9

About (8R,11S,14R,17S)-14-benzyl-8-(2,3-dihydrothiophen-2-ylmethyl)-11-[(3,4-dimethoxyphenyl)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-[(3,4-dimethoxyphenyl)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 70884938) has the molecular formula C40H45N5O9S and a molecular weight of 771.89 g/mol. Its IUPAC name is (8R,11S,14R,17S)-14-benzyl-8-(2,3-dihydrothiophen-2-ylmethyl)-11-[(3,4-dimethoxyphenyl)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-[(3,4-dimethoxyphenyl)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 CID70884938
Molecular FormulaC40H45N5O9S
Molecular Weight771.89 g/mol
Exact Mass771.29
IUPAC Name(8R,11S,14R,17S)-14-benzyl-8-(2,3-dihydrothiophen-2-ylmethyl)-11-[(3,4-dimethoxyphenyl)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)cc1OC
InChIInChI=1S/C40H45N5O9S/c1-53-33-15-12-26(22-34(33)54-2)21-30-37(48)43-29(19-24-7-4-3-5-8-24)38(49)45-32(40(51)52)20-25-10-13-27(14-11-25)41-35(46)16-17-36(47)42-31(39(50)44-30)23-28-9-6-18-55-28/h3-8,10-15,18,22,28-32H,9,16-17,19-21,23H2,1-2H3,(H,41,46)(H,42,47)(H,43,48)(H,44,50)(H,45,49)(H,51,52)/t28?,29-,30+,31-,32+/m1/s1
InChIKeyZSBDGEHLRPXFGZ-KDEZDQJESA-N
XLogP2.90
TPSA201.26 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500771.89
LogP ≤ 52.90
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

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-[(3,4-dimethoxyphenyl)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

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Frequently Asked Questions

What is the IUPAC name of (8R,11S,14R,17S)-14-benzyl-8-(2,3-dihydrothiophen-2-ylmethyl)-11-[(3,4-dimethoxyphenyl)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-[(3,4-dimethoxyphenyl)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 70884938) is (8R,11S,14R,17S)-14-benzyl-8-(2,3-dihydrothiophen-2-ylmethyl)-11-[(3,4-dimethoxyphenyl)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-[(3,4-dimethoxyphenyl)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-[(3,4-dimethoxyphenyl)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)cc1OC.
What is the InChIKey of (8R,11S,14R,17S)-14-benzyl-8-(2,3-dihydrothiophen-2-ylmethyl)-11-[(3,4-dimethoxyphenyl)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 ZSBDGEHLRPXFGZ-KDEZDQJESA-N. The full InChI is InChI=1S/C40H45N5O9S/c1-53-33-15-12-26(22-34(33)54-2)21-30-37(48)43-29(19-24-7-4-3-5-8-24)38(49)45-32(40(51)52)20-25-10-13-27(14-11-25)41-35(46)16-17-36(47)42-31(39(50)44-30)23-28-9-6-18-55-28/h3-8,10-15,18,22,28-32H,9,16-17,19-21,23H2,1-2H3,(H,41,46)(H,42,47)(H,43,48)(H,44,50)(H,45,49)(H,51,52)/t28?,29-,30+,31-,32+/m1/s1.
What are the key properties of (8R,11S,14R,17S)-14-benzyl-8-(2,3-dihydrothiophen-2-ylmethyl)-11-[(3,4-dimethoxyphenyl)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-[(3,4-dimethoxyphenyl)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 771.89 g/mol, XLogP of 2.90, 9 rotatable bonds, 6 hydrogen bond donors, and 9 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-[(3,4-dimethoxyphenyl)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 70884938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).