(4R,7S,10R,17S)-3,6,9,12,15-pentaoxo-4-(2-phenylethyl)-7-[(4-phenylphenyl)methyl]-10-(thiophen-2-ylmethyl)-2,5,8,11,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carboxylic acid

C45H45N5O7S — CID 71141385

IUPAC(4R,7S,10R,17S)-3,6,9,12,15-pentaoxo-4-(2-phenylethyl)-7-[(4-phenylphenyl)methyl]-10-(thiophen-2-ylmethyl)-2,5,8,11,16-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(-c3ccccc3)cc2)C(=O)N[C@H](CCc2ccccc2)C(=O)Nc2ccc(cc2)C[C@@H](C(=O)O)N1
InChIInChI=1S/C45H45N5O7S/c51-40-23-24-41(52)48-39(45(56)57)27-31-15-20-34(21-16-31)46-42(53)36(22-17-29-8-3-1-4-9-29)49-43(54)37(50-44(55)38(47-40)28-35-12-7-25-58-35)26-30-13-18-33(19-14-30)32-10-5-2-6-11-32/h1-16,18-21,25,36-39H,17,22-24,26-28H2,(H,46,53)(H,47,51)(H,48,52)(H,49,54)(H,50,55)(H,56,57)/t36-,37+,38-,39+/m1/s1
InChIKeyDZCGNOWNEBELAU-JCWQHUQKSA-N
MW799.95 g/mol
LogP4.83
Rot. Bonds9

About (4R,7S,10R,17S)-3,6,9,12,15-pentaoxo-4-(2-phenylethyl)-7-[(4-phenylphenyl)methyl]-10-(thiophen-2-ylmethyl)-2,5,8,11,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carboxylic acid

(4R,7S,10R,17S)-3,6,9,12,15-pentaoxo-4-(2-phenylethyl)-7-[(4-phenylphenyl)methyl]-10-(thiophen-2-ylmethyl)-2,5,8,11,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carboxylic acid (PubChem CID 71141385) has the molecular formula C45H45N5O7S and a molecular weight of 799.95 g/mol. Its IUPAC name is (4R,7S,10R,17S)-3,6,9,12,15-pentaoxo-4-(2-phenylethyl)-7-[(4-phenylphenyl)methyl]-10-(thiophen-2-ylmethyl)-2,5,8,11,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carboxylic acid.

Molecular Properties

Compound Name(4R,7S,10R,17S)-3,6,9,12,15-pentaoxo-4-(2-phenylethyl)-7-[(4-phenylphenyl)methyl]-10-(thiophen-2-ylmethyl)-2,5,8,11,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carboxylic acid
PubChem CID71141385
Molecular FormulaC45H45N5O7S
Molecular Weight799.95 g/mol
Exact Mass799.30
IUPAC Name(4R,7S,10R,17S)-3,6,9,12,15-pentaoxo-4-(2-phenylethyl)-7-[(4-phenylphenyl)methyl]-10-(thiophen-2-ylmethyl)-2,5,8,11,16-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(-c3ccccc3)cc2)C(=O)N[C@H](CCc2ccccc2)C(=O)Nc2ccc(cc2)C[C@@H](C(=O)O)N1
InChIInChI=1S/C45H45N5O7S/c51-40-23-24-41(52)48-39(45(56)57)27-31-15-20-34(21-16-31)46-42(53)36(22-17-29-8-3-1-4-9-29)49-43(54)37(50-44(55)38(47-40)28-35-12-7-25-58-35)26-30-13-18-33(19-14-30)32-10-5-2-6-11-32/h1-16,18-21,25,36-39H,17,22-24,26-28H2,(H,46,53)(H,47,51)(H,48,52)(H,49,54)(H,50,55)(H,56,57)/t36-,37+,38-,39+/m1/s1
InChIKeyDZCGNOWNEBELAU-JCWQHUQKSA-N
XLogP4.83
TPSA182.80 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500799.95
LogP ≤ 54.83
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (4R,7S,10R,17S)-3,6,9,12,15-pentaoxo-4-(2-phenylethyl)-7-[(4-phenylphenyl)methyl]-10-(thiophen-2-ylmethyl)-2,5,8,11,16-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 (4R,7S,10R,17S)-3,6,9,12,15-pentaoxo-4-(2-phenylethyl)-7-[(4-phenylphenyl)methyl]-10-(thiophen-2-ylmethyl)-2,5,8,11,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carboxylic acid?
The IUPAC name of (4R,7S,10R,17S)-3,6,9,12,15-pentaoxo-4-(2-phenylethyl)-7-[(4-phenylphenyl)methyl]-10-(thiophen-2-ylmethyl)-2,5,8,11,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carboxylic acid (CID 71141385) is (4R,7S,10R,17S)-3,6,9,12,15-pentaoxo-4-(2-phenylethyl)-7-[(4-phenylphenyl)methyl]-10-(thiophen-2-ylmethyl)-2,5,8,11,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carboxylic acid.
What is the SMILES notation for (4R,7S,10R,17S)-3,6,9,12,15-pentaoxo-4-(2-phenylethyl)-7-[(4-phenylphenyl)methyl]-10-(thiophen-2-ylmethyl)-2,5,8,11,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carboxylic acid?
The canonical SMILES for (4R,7S,10R,17S)-3,6,9,12,15-pentaoxo-4-(2-phenylethyl)-7-[(4-phenylphenyl)methyl]-10-(thiophen-2-ylmethyl)-2,5,8,11,16-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(-c3ccccc3)cc2)C(=O)N[C@H](CCc2ccccc2)C(=O)Nc2ccc(cc2)C[C@@H](C(=O)O)N1.
What is the InChIKey of (4R,7S,10R,17S)-3,6,9,12,15-pentaoxo-4-(2-phenylethyl)-7-[(4-phenylphenyl)methyl]-10-(thiophen-2-ylmethyl)-2,5,8,11,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carboxylic acid?
The InChIKey is DZCGNOWNEBELAU-JCWQHUQKSA-N. The full InChI is InChI=1S/C45H45N5O7S/c51-40-23-24-41(52)48-39(45(56)57)27-31-15-20-34(21-16-31)46-42(53)36(22-17-29-8-3-1-4-9-29)49-43(54)37(50-44(55)38(47-40)28-35-12-7-25-58-35)26-30-13-18-33(19-14-30)32-10-5-2-6-11-32/h1-16,18-21,25,36-39H,17,22-24,26-28H2,(H,46,53)(H,47,51)(H,48,52)(H,49,54)(H,50,55)(H,56,57)/t36-,37+,38-,39+/m1/s1.
What are the key properties of (4R,7S,10R,17S)-3,6,9,12,15-pentaoxo-4-(2-phenylethyl)-7-[(4-phenylphenyl)methyl]-10-(thiophen-2-ylmethyl)-2,5,8,11,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carboxylic acid?
(4R,7S,10R,17S)-3,6,9,12,15-pentaoxo-4-(2-phenylethyl)-7-[(4-phenylphenyl)methyl]-10-(thiophen-2-ylmethyl)-2,5,8,11,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carboxylic acid has a molecular weight of 799.95 g/mol, XLogP of 4.83, 9 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,7S,10R,17S)-3,6,9,12,15-pentaoxo-4-(2-phenylethyl)-7-[(4-phenylphenyl)methyl]-10-(thiophen-2-ylmethyl)-2,5,8,11,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carboxylic acid is sourced from PubChem (CID 71141385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).