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

C44H45N5O7S — CID 70884757

IUPAC(8S,11R,14S,17R)-14-benzyl-8-(2,3-dihydrothiophen-2-ylmethyl)-3,6,9,12,15-pentaoxo-11-[(4-phenylphenyl)methyl]-2,7,10,13,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carboxylic acid
SMILESO=C1CCC(=O)N[C@@H](CC2CC=CS2)C(=O)N[C@H](Cc2ccc(-c3ccccc3)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](C(=O)O)Cc2ccc(cc2)N1
InChIInChI=1S/C44H45N5O7S/c50-39-21-22-40(51)46-37(27-34-12-7-23-57-34)43(54)48-36(25-29-13-17-32(18-14-29)31-10-5-2-6-11-31)41(52)47-35(24-28-8-3-1-4-9-28)42(53)49-38(44(55)56)26-30-15-19-33(45-39)20-16-30/h1-11,13-20,23,34-38H,12,21-22,24-27H2,(H,45,50)(H,46,51)(H,47,52)(H,48,54)(H,49,53)(H,55,56)/t34?,35-,36+,37-,38+/m0/s1
InChIKeyWFCWBUYJKDBJSH-SCSVZODZSA-N
MW787.94 g/mol
LogP4.55
Rot. Bonds8

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

(8S,11R,14S,17R)-14-benzyl-8-(2,3-dihydrothiophen-2-ylmethyl)-3,6,9,12,15-pentaoxo-11-[(4-phenylphenyl)methyl]-2,7,10,13,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carboxylic acid (PubChem CID 70884757) has the molecular formula C44H45N5O7S and a molecular weight of 787.94 g/mol. Its IUPAC name is (8S,11R,14S,17R)-14-benzyl-8-(2,3-dihydrothiophen-2-ylmethyl)-3,6,9,12,15-pentaoxo-11-[(4-phenylphenyl)methyl]-2,7,10,13,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carboxylic acid.

Molecular Properties

Compound Name(8S,11R,14S,17R)-14-benzyl-8-(2,3-dihydrothiophen-2-ylmethyl)-3,6,9,12,15-pentaoxo-11-[(4-phenylphenyl)methyl]-2,7,10,13,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carboxylic acid
PubChem CID70884757
Molecular FormulaC44H45N5O7S
Molecular Weight787.94 g/mol
Exact Mass787.30
IUPAC Name(8S,11R,14S,17R)-14-benzyl-8-(2,3-dihydrothiophen-2-ylmethyl)-3,6,9,12,15-pentaoxo-11-[(4-phenylphenyl)methyl]-2,7,10,13,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carboxylic acid
SMILESO=C1CCC(=O)N[C@@H](CC2CC=CS2)C(=O)N[C@H](Cc2ccc(-c3ccccc3)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](C(=O)O)Cc2ccc(cc2)N1
InChIInChI=1S/C44H45N5O7S/c50-39-21-22-40(51)46-37(27-34-12-7-23-57-34)43(54)48-36(25-29-13-17-32(18-14-29)31-10-5-2-6-11-31)41(52)47-35(24-28-8-3-1-4-9-28)42(53)49-38(44(55)56)26-30-15-19-33(45-39)20-16-30/h1-11,13-20,23,34-38H,12,21-22,24-27H2,(H,45,50)(H,46,51)(H,47,52)(H,48,54)(H,49,53)(H,55,56)/t34?,35-,36+,37-,38+/m0/s1
InChIKeyWFCWBUYJKDBJSH-SCSVZODZSA-N
XLogP4.55
TPSA182.80 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500787.94
LogP ≤ 54.55
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (8S,11R,14S,17R)-14-benzyl-8-(2,3-dihydrothiophen-2-ylmethyl)-3,6,9,12,15-pentaoxo-11-[(4-phenylphenyl)methyl]-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 (8S,11R,14S,17R)-14-benzyl-8-(2,3-dihydrothiophen-2-ylmethyl)-3,6,9,12,15-pentaoxo-11-[(4-phenylphenyl)methyl]-2,7,10,13,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carboxylic acid?
The IUPAC name of (8S,11R,14S,17R)-14-benzyl-8-(2,3-dihydrothiophen-2-ylmethyl)-3,6,9,12,15-pentaoxo-11-[(4-phenylphenyl)methyl]-2,7,10,13,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carboxylic acid (CID 70884757) is (8S,11R,14S,17R)-14-benzyl-8-(2,3-dihydrothiophen-2-ylmethyl)-3,6,9,12,15-pentaoxo-11-[(4-phenylphenyl)methyl]-2,7,10,13,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carboxylic acid.
What is the SMILES notation for (8S,11R,14S,17R)-14-benzyl-8-(2,3-dihydrothiophen-2-ylmethyl)-3,6,9,12,15-pentaoxo-11-[(4-phenylphenyl)methyl]-2,7,10,13,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carboxylic acid?
The canonical SMILES for (8S,11R,14S,17R)-14-benzyl-8-(2,3-dihydrothiophen-2-ylmethyl)-3,6,9,12,15-pentaoxo-11-[(4-phenylphenyl)methyl]-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](CC2CC=CS2)C(=O)N[C@H](Cc2ccc(-c3ccccc3)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](C(=O)O)Cc2ccc(cc2)N1.
What is the InChIKey of (8S,11R,14S,17R)-14-benzyl-8-(2,3-dihydrothiophen-2-ylmethyl)-3,6,9,12,15-pentaoxo-11-[(4-phenylphenyl)methyl]-2,7,10,13,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carboxylic acid?
The InChIKey is WFCWBUYJKDBJSH-SCSVZODZSA-N. The full InChI is InChI=1S/C44H45N5O7S/c50-39-21-22-40(51)46-37(27-34-12-7-23-57-34)43(54)48-36(25-29-13-17-32(18-14-29)31-10-5-2-6-11-31)41(52)47-35(24-28-8-3-1-4-9-28)42(53)49-38(44(55)56)26-30-15-19-33(45-39)20-16-30/h1-11,13-20,23,34-38H,12,21-22,24-27H2,(H,45,50)(H,46,51)(H,47,52)(H,48,54)(H,49,53)(H,55,56)/t34?,35-,36+,37-,38+/m0/s1.
What are the key properties of (8S,11R,14S,17R)-14-benzyl-8-(2,3-dihydrothiophen-2-ylmethyl)-3,6,9,12,15-pentaoxo-11-[(4-phenylphenyl)methyl]-2,7,10,13,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carboxylic acid?
(8S,11R,14S,17R)-14-benzyl-8-(2,3-dihydrothiophen-2-ylmethyl)-3,6,9,12,15-pentaoxo-11-[(4-phenylphenyl)methyl]-2,7,10,13,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carboxylic acid has a molecular weight of 787.94 g/mol, XLogP of 4.55, 8 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,11R,14S,17R)-14-benzyl-8-(2,3-dihydrothiophen-2-ylmethyl)-3,6,9,12,15-pentaoxo-11-[(4-phenylphenyl)methyl]-2,7,10,13,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carboxylic acid is sourced from PubChem (CID 70884757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).