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

C42H40N6O7S — CID 70884623

IUPAC(11S,14S,17S)-3,6,9,12,15-pentaoxo-11-[(4-phenylphenyl)methyl]-14-(pyridin-4-ylmethyl)-8-thiophen-2-yl-2,7,10,13,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carboxylic acid
SMILESO=C1CCC(=O)NC(c2cccs2)C(=O)N[C@@H](Cc2ccc(-c3ccccc3)cc2)C(=O)N[C@@H](Cc2ccncc2)C(=O)N[C@H](C(=O)O)Cc2ccc(cc2)N1
InChIInChI=1S/C42H40N6O7S/c49-36-16-17-37(50)48-38(35-7-4-22-56-35)41(53)46-33(23-26-8-12-30(13-9-26)29-5-2-1-3-6-29)39(51)45-32(24-28-18-20-43-21-19-28)40(52)47-34(42(54)55)25-27-10-14-31(44-36)15-11-27/h1-15,18-22,32-34,38H,16-17,23-25H2,(H,44,49)(H,45,51)(H,46,53)(H,47,52)(H,48,50)(H,54,55)/t32-,33-,34-,38?/m0/s1
InChIKeyQUEQDXZPMVGAAB-RLLZOUHWSA-N
MW772.88 g/mol
LogP3.97
Rot. Bonds7

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

(11S,14S,17S)-3,6,9,12,15-pentaoxo-11-[(4-phenylphenyl)methyl]-14-(pyridin-4-ylmethyl)-8-thiophen-2-yl-2,7,10,13,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carboxylic acid (PubChem CID 70884623) has the molecular formula C42H40N6O7S and a molecular weight of 772.88 g/mol. Its IUPAC name is (11S,14S,17S)-3,6,9,12,15-pentaoxo-11-[(4-phenylphenyl)methyl]-14-(pyridin-4-ylmethyl)-8-thiophen-2-yl-2,7,10,13,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carboxylic acid.

Molecular Properties

Compound Name(11S,14S,17S)-3,6,9,12,15-pentaoxo-11-[(4-phenylphenyl)methyl]-14-(pyridin-4-ylmethyl)-8-thiophen-2-yl-2,7,10,13,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carboxylic acid
PubChem CID70884623
Molecular FormulaC42H40N6O7S
Molecular Weight772.88 g/mol
Exact Mass772.27
IUPAC Name(11S,14S,17S)-3,6,9,12,15-pentaoxo-11-[(4-phenylphenyl)methyl]-14-(pyridin-4-ylmethyl)-8-thiophen-2-yl-2,7,10,13,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carboxylic acid
SMILESO=C1CCC(=O)NC(c2cccs2)C(=O)N[C@@H](Cc2ccc(-c3ccccc3)cc2)C(=O)N[C@@H](Cc2ccncc2)C(=O)N[C@H](C(=O)O)Cc2ccc(cc2)N1
InChIInChI=1S/C42H40N6O7S/c49-36-16-17-37(50)48-38(35-7-4-22-56-35)41(53)46-33(23-26-8-12-30(13-9-26)29-5-2-1-3-6-29)39(51)45-32(24-28-18-20-43-21-19-28)40(52)47-34(42(54)55)25-27-10-14-31(44-36)15-11-27/h1-15,18-22,32-34,38H,16-17,23-25H2,(H,44,49)(H,45,51)(H,46,53)(H,47,52)(H,48,50)(H,54,55)/t32-,33-,34-,38?/m0/s1
InChIKeyQUEQDXZPMVGAAB-RLLZOUHWSA-N
XLogP3.97
TPSA195.69 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500772.88
LogP ≤ 53.97
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (11S,14S,17S)-3,6,9,12,15-pentaoxo-11-[(4-phenylphenyl)methyl]-14-(pyridin-4-ylmethyl)-8-thiophen-2-yl-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 (11S,14S,17S)-3,6,9,12,15-pentaoxo-11-[(4-phenylphenyl)methyl]-14-(pyridin-4-ylmethyl)-8-thiophen-2-yl-2,7,10,13,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carboxylic acid?
The IUPAC name of (11S,14S,17S)-3,6,9,12,15-pentaoxo-11-[(4-phenylphenyl)methyl]-14-(pyridin-4-ylmethyl)-8-thiophen-2-yl-2,7,10,13,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carboxylic acid (CID 70884623) is (11S,14S,17S)-3,6,9,12,15-pentaoxo-11-[(4-phenylphenyl)methyl]-14-(pyridin-4-ylmethyl)-8-thiophen-2-yl-2,7,10,13,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carboxylic acid.
What is the SMILES notation for (11S,14S,17S)-3,6,9,12,15-pentaoxo-11-[(4-phenylphenyl)methyl]-14-(pyridin-4-ylmethyl)-8-thiophen-2-yl-2,7,10,13,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carboxylic acid?
The canonical SMILES for (11S,14S,17S)-3,6,9,12,15-pentaoxo-11-[(4-phenylphenyl)methyl]-14-(pyridin-4-ylmethyl)-8-thiophen-2-yl-2,7,10,13,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carboxylic acid is O=C1CCC(=O)NC(c2cccs2)C(=O)N[C@@H](Cc2ccc(-c3ccccc3)cc2)C(=O)N[C@@H](Cc2ccncc2)C(=O)N[C@H](C(=O)O)Cc2ccc(cc2)N1.
What is the InChIKey of (11S,14S,17S)-3,6,9,12,15-pentaoxo-11-[(4-phenylphenyl)methyl]-14-(pyridin-4-ylmethyl)-8-thiophen-2-yl-2,7,10,13,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carboxylic acid?
The InChIKey is QUEQDXZPMVGAAB-RLLZOUHWSA-N. The full InChI is InChI=1S/C42H40N6O7S/c49-36-16-17-37(50)48-38(35-7-4-22-56-35)41(53)46-33(23-26-8-12-30(13-9-26)29-5-2-1-3-6-29)39(51)45-32(24-28-18-20-43-21-19-28)40(52)47-34(42(54)55)25-27-10-14-31(44-36)15-11-27/h1-15,18-22,32-34,38H,16-17,23-25H2,(H,44,49)(H,45,51)(H,46,53)(H,47,52)(H,48,50)(H,54,55)/t32-,33-,34-,38?/m0/s1.
What are the key properties of (11S,14S,17S)-3,6,9,12,15-pentaoxo-11-[(4-phenylphenyl)methyl]-14-(pyridin-4-ylmethyl)-8-thiophen-2-yl-2,7,10,13,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carboxylic acid?
(11S,14S,17S)-3,6,9,12,15-pentaoxo-11-[(4-phenylphenyl)methyl]-14-(pyridin-4-ylmethyl)-8-thiophen-2-yl-2,7,10,13,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carboxylic acid has a molecular weight of 772.88 g/mol, XLogP of 3.97, 7 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (11S,14S,17S)-3,6,9,12,15-pentaoxo-11-[(4-phenylphenyl)methyl]-14-(pyridin-4-ylmethyl)-8-thiophen-2-yl-2,7,10,13,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carboxylic acid is sourced from PubChem (CID 70884623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).