(8R,11S,14R,17S)-14-benzyl-11-[(2,4-dichlorophenyl)methyl]-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

C38H37Cl2N5O7S — CID 143947186

IUPAC(8R,11S,14R,17S)-14-benzyl-11-[(2,4-dichlorophenyl)methyl]-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
SMILESO=C1CCC(=O)N[C@H](Cc2cccs2)C(=O)N[C@@H](Cc2ccc(Cl)cc2Cl)C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@H](C(=O)O)Cc2ccc(cc2)N1
InChIInChI=1S/C38H37Cl2N5O7S/c39-25-11-10-24(28(40)20-25)19-30-36(49)43-29(17-22-5-2-1-3-6-22)35(48)45-32(38(51)52)18-23-8-12-26(13-9-23)41-33(46)14-15-34(47)42-31(37(50)44-30)21-27-7-4-16-53-27/h1-13,16,20,29-32H,14-15,17-19,21H2,(H,41,46)(H,42,47)(H,43,49)(H,44,50)(H,45,48)(H,51,52)/t29-,30+,31-,32+/m1/s1
InChIKeyPEJHTHCTLXYQOB-IQLXHWPESA-N
MW778.72 g/mol
LogP4.08
Rot. Bonds7

About (8R,11S,14R,17S)-14-benzyl-11-[(2,4-dichlorophenyl)methyl]-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

(8R,11S,14R,17S)-14-benzyl-11-[(2,4-dichlorophenyl)methyl]-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 143947186) has the molecular formula C38H37Cl2N5O7S and a molecular weight of 778.72 g/mol. Its IUPAC name is (8R,11S,14R,17S)-14-benzyl-11-[(2,4-dichlorophenyl)methyl]-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(8R,11S,14R,17S)-14-benzyl-11-[(2,4-dichlorophenyl)methyl]-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 CID143947186
Molecular FormulaC38H37Cl2N5O7S
Molecular Weight778.72 g/mol
Exact Mass777.18
IUPAC Name(8R,11S,14R,17S)-14-benzyl-11-[(2,4-dichlorophenyl)methyl]-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
SMILESO=C1CCC(=O)N[C@H](Cc2cccs2)C(=O)N[C@@H](Cc2ccc(Cl)cc2Cl)C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@H](C(=O)O)Cc2ccc(cc2)N1
InChIInChI=1S/C38H37Cl2N5O7S/c39-25-11-10-24(28(40)20-25)19-30-36(49)43-29(17-22-5-2-1-3-6-22)35(48)45-32(38(51)52)18-23-8-12-26(13-9-23)41-33(46)14-15-34(47)42-31(37(50)44-30)21-27-7-4-16-53-27/h1-13,16,20,29-32H,14-15,17-19,21H2,(H,41,46)(H,42,47)(H,43,49)(H,44,50)(H,45,48)(H,51,52)/t29-,30+,31-,32+/m1/s1
InChIKeyPEJHTHCTLXYQOB-IQLXHWPESA-N
XLogP4.08
TPSA182.80 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500778.72
LogP ≤ 54.08
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (8R,11S,14R,17S)-14-benzyl-11-[(2,4-dichlorophenyl)methyl]-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (8R,11S,14R,17S)-14-benzyl-11-[(2,4-dichlorophenyl)methyl]-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 (8R,11S,14R,17S)-14-benzyl-11-[(2,4-dichlorophenyl)methyl]-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 143947186) is (8R,11S,14R,17S)-14-benzyl-11-[(2,4-dichlorophenyl)methyl]-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 (8R,11S,14R,17S)-14-benzyl-11-[(2,4-dichlorophenyl)methyl]-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 (8R,11S,14R,17S)-14-benzyl-11-[(2,4-dichlorophenyl)methyl]-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=C1CCC(=O)N[C@H](Cc2cccs2)C(=O)N[C@@H](Cc2ccc(Cl)cc2Cl)C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@H](C(=O)O)Cc2ccc(cc2)N1.
What is the InChIKey of (8R,11S,14R,17S)-14-benzyl-11-[(2,4-dichlorophenyl)methyl]-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 PEJHTHCTLXYQOB-IQLXHWPESA-N. The full InChI is InChI=1S/C38H37Cl2N5O7S/c39-25-11-10-24(28(40)20-25)19-30-36(49)43-29(17-22-5-2-1-3-6-22)35(48)45-32(38(51)52)18-23-8-12-26(13-9-23)41-33(46)14-15-34(47)42-31(37(50)44-30)21-27-7-4-16-53-27/h1-13,16,20,29-32H,14-15,17-19,21H2,(H,41,46)(H,42,47)(H,43,49)(H,44,50)(H,45,48)(H,51,52)/t29-,30+,31-,32+/m1/s1.
What are the key properties of (8R,11S,14R,17S)-14-benzyl-11-[(2,4-dichlorophenyl)methyl]-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?
(8R,11S,14R,17S)-14-benzyl-11-[(2,4-dichlorophenyl)methyl]-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 778.72 g/mol, XLogP of 4.08, 7 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,11S,14R,17S)-14-benzyl-11-[(2,4-dichlorophenyl)methyl]-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 143947186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).