(8R,11S,14R)-14-benzyl-3,6,9,12,15-pentaoxo-11-[(4-phenylmethoxyphenyl)methyl]-8-(thiophen-2-ylmethyl)-2,7,10,13,16-pentazabicyclo[16.2.2]docosa-1(20),18,21-triene-17-carboxylic acid

C44H43N5O8S — CID 71141284

IUPAC(8R,11S,14R)-14-benzyl-3,6,9,12,15-pentaoxo-11-[(4-phenylmethoxyphenyl)methyl]-8-(thiophen-2-ylmethyl)-2,7,10,13,16-pentazabicyclo[16.2.2]docosa-1(20),18,21-triene-17-carboxylic acid
SMILESO=C1CCC(=O)N[C@H](Cc2cccs2)C(=O)N[C@@H](Cc2ccc(OCc3ccccc3)cc2)C(=O)N[C@H](Cc2ccccc2)C(=O)NC(C(=O)O)c2ccc(cc2)N1
InChIInChI=1S/C44H43N5O8S/c50-38-21-22-39(51)46-37(26-34-12-7-23-58-34)42(53)47-35(25-29-13-19-33(20-14-29)57-27-30-10-5-2-6-11-30)41(52)48-36(24-28-8-3-1-4-9-28)43(54)49-40(44(55)56)31-15-17-32(45-38)18-16-31/h1-20,23,35-37,40H,21-22,24-27H2,(H,45,50)(H,46,51)(H,47,53)(H,48,52)(H,49,54)(H,55,56)/t35-,36+,37+,40?/m0/s1
InChIKeyJSNDHHBIDLPKTL-GTCFURQWSA-N
MW801.92 g/mol
LogP4.48
Rot. Bonds10

About (8R,11S,14R)-14-benzyl-3,6,9,12,15-pentaoxo-11-[(4-phenylmethoxyphenyl)methyl]-8-(thiophen-2-ylmethyl)-2,7,10,13,16-pentazabicyclo[16.2.2]docosa-1(20),18,21-triene-17-carboxylic acid

(8R,11S,14R)-14-benzyl-3,6,9,12,15-pentaoxo-11-[(4-phenylmethoxyphenyl)methyl]-8-(thiophen-2-ylmethyl)-2,7,10,13,16-pentazabicyclo[16.2.2]docosa-1(20),18,21-triene-17-carboxylic acid (PubChem CID 71141284) has the molecular formula C44H43N5O8S and a molecular weight of 801.92 g/mol. Its IUPAC name is (8R,11S,14R)-14-benzyl-3,6,9,12,15-pentaoxo-11-[(4-phenylmethoxyphenyl)methyl]-8-(thiophen-2-ylmethyl)-2,7,10,13,16-pentazabicyclo[16.2.2]docosa-1(20),18,21-triene-17-carboxylic acid.

Molecular Properties

Compound Name(8R,11S,14R)-14-benzyl-3,6,9,12,15-pentaoxo-11-[(4-phenylmethoxyphenyl)methyl]-8-(thiophen-2-ylmethyl)-2,7,10,13,16-pentazabicyclo[16.2.2]docosa-1(20),18,21-triene-17-carboxylic acid
PubChem CID71141284
Molecular FormulaC44H43N5O8S
Molecular Weight801.92 g/mol
Exact Mass801.28
IUPAC Name(8R,11S,14R)-14-benzyl-3,6,9,12,15-pentaoxo-11-[(4-phenylmethoxyphenyl)methyl]-8-(thiophen-2-ylmethyl)-2,7,10,13,16-pentazabicyclo[16.2.2]docosa-1(20),18,21-triene-17-carboxylic acid
SMILESO=C1CCC(=O)N[C@H](Cc2cccs2)C(=O)N[C@@H](Cc2ccc(OCc3ccccc3)cc2)C(=O)N[C@H](Cc2ccccc2)C(=O)NC(C(=O)O)c2ccc(cc2)N1
InChIInChI=1S/C44H43N5O8S/c50-38-21-22-39(51)46-37(26-34-12-7-23-58-34)42(53)47-35(25-29-13-19-33(20-14-29)57-27-30-10-5-2-6-11-30)41(52)48-36(24-28-8-3-1-4-9-28)43(54)49-40(44(55)56)31-15-17-32(45-38)18-16-31/h1-20,23,35-37,40H,21-22,24-27H2,(H,45,50)(H,46,51)(H,47,53)(H,48,52)(H,49,54)(H,55,56)/t35-,36+,37+,40?/m0/s1
InChIKeyJSNDHHBIDLPKTL-GTCFURQWSA-N
XLogP4.48
TPSA192.03 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500801.92
LogP ≤ 54.48
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (8R,11S,14R)-14-benzyl-3,6,9,12,15-pentaoxo-11-[(4-phenylmethoxyphenyl)methyl]-8-(thiophen-2-ylmethyl)-2,7,10,13,16-pentazabicyclo[16.2.2]docosa-1(20),18,21-triene-17-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (8R,11S,14R)-14-benzyl-3,6,9,12,15-pentaoxo-11-[(4-phenylmethoxyphenyl)methyl]-8-(thiophen-2-ylmethyl)-2,7,10,13,16-pentazabicyclo[16.2.2]docosa-1(20),18,21-triene-17-carboxylic acid?
The IUPAC name of (8R,11S,14R)-14-benzyl-3,6,9,12,15-pentaoxo-11-[(4-phenylmethoxyphenyl)methyl]-8-(thiophen-2-ylmethyl)-2,7,10,13,16-pentazabicyclo[16.2.2]docosa-1(20),18,21-triene-17-carboxylic acid (CID 71141284) is (8R,11S,14R)-14-benzyl-3,6,9,12,15-pentaoxo-11-[(4-phenylmethoxyphenyl)methyl]-8-(thiophen-2-ylmethyl)-2,7,10,13,16-pentazabicyclo[16.2.2]docosa-1(20),18,21-triene-17-carboxylic acid.
What is the SMILES notation for (8R,11S,14R)-14-benzyl-3,6,9,12,15-pentaoxo-11-[(4-phenylmethoxyphenyl)methyl]-8-(thiophen-2-ylmethyl)-2,7,10,13,16-pentazabicyclo[16.2.2]docosa-1(20),18,21-triene-17-carboxylic acid?
The canonical SMILES for (8R,11S,14R)-14-benzyl-3,6,9,12,15-pentaoxo-11-[(4-phenylmethoxyphenyl)methyl]-8-(thiophen-2-ylmethyl)-2,7,10,13,16-pentazabicyclo[16.2.2]docosa-1(20),18,21-triene-17-carboxylic acid is O=C1CCC(=O)N[C@H](Cc2cccs2)C(=O)N[C@@H](Cc2ccc(OCc3ccccc3)cc2)C(=O)N[C@H](Cc2ccccc2)C(=O)NC(C(=O)O)c2ccc(cc2)N1.
What is the InChIKey of (8R,11S,14R)-14-benzyl-3,6,9,12,15-pentaoxo-11-[(4-phenylmethoxyphenyl)methyl]-8-(thiophen-2-ylmethyl)-2,7,10,13,16-pentazabicyclo[16.2.2]docosa-1(20),18,21-triene-17-carboxylic acid?
The InChIKey is JSNDHHBIDLPKTL-GTCFURQWSA-N. The full InChI is InChI=1S/C44H43N5O8S/c50-38-21-22-39(51)46-37(26-34-12-7-23-58-34)42(53)47-35(25-29-13-19-33(20-14-29)57-27-30-10-5-2-6-11-30)41(52)48-36(24-28-8-3-1-4-9-28)43(54)49-40(44(55)56)31-15-17-32(45-38)18-16-31/h1-20,23,35-37,40H,21-22,24-27H2,(H,45,50)(H,46,51)(H,47,53)(H,48,52)(H,49,54)(H,55,56)/t35-,36+,37+,40?/m0/s1.
What are the key properties of (8R,11S,14R)-14-benzyl-3,6,9,12,15-pentaoxo-11-[(4-phenylmethoxyphenyl)methyl]-8-(thiophen-2-ylmethyl)-2,7,10,13,16-pentazabicyclo[16.2.2]docosa-1(20),18,21-triene-17-carboxylic acid?
(8R,11S,14R)-14-benzyl-3,6,9,12,15-pentaoxo-11-[(4-phenylmethoxyphenyl)methyl]-8-(thiophen-2-ylmethyl)-2,7,10,13,16-pentazabicyclo[16.2.2]docosa-1(20),18,21-triene-17-carboxylic acid has a molecular weight of 801.92 g/mol, XLogP of 4.48, 10 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,11S,14R)-14-benzyl-3,6,9,12,15-pentaoxo-11-[(4-phenylmethoxyphenyl)methyl]-8-(thiophen-2-ylmethyl)-2,7,10,13,16-pentazabicyclo[16.2.2]docosa-1(20),18,21-triene-17-carboxylic acid is sourced from PubChem (CID 71141284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).