(4R,5R,8R,11S,14R,17R)-4,5-diacetyloxy-8-benzyl-11-[(4-bromophenyl)methyl]-3,6,9,12,15-pentaoxo-14-(2-phenylethyl)-2,7,10,13,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carboxylic acid

C45H46BrN5O11 — CID 89307729

IUPAC(4R,5R,8R,11S,14R,17R)-4,5-diacetyloxy-8-benzyl-11-[(4-bromophenyl)methyl]-3,6,9,12,15-pentaoxo-14-(2-phenylethyl)-2,7,10,13,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carboxylic acid
SMILESCC(=O)O[C@H]1C(=O)Nc2ccc(cc2)C[C@H](C(=O)O)NC(=O)[C@@H](CCc2ccccc2)NC(=O)[C@H](Cc2ccc(Br)cc2)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H]1OC(C)=O
InChIInChI=1S/C45H46BrN5O11/c1-26(52)61-38-39(62-27(2)53)44(58)50-36(23-29-11-7-4-8-12-29)42(56)49-35(24-30-13-18-32(46)19-14-30)41(55)48-34(22-17-28-9-5-3-6-10-28)40(54)51-37(45(59)60)25-31-15-20-33(21-16-31)47-43(38)57/h3-16,18-21,34-39H,17,22-25H2,1-2H3,(H,47,57)(H,48,55)(H,49,56)(H,50,58)(H,51,54)(H,59,60)/t34-,35+,36-,37-,38-,39-/m1/s1
InChIKeyHZPRETXORJRZIL-HSWMAJPMSA-N
MW912.79 g/mol
LogP2.95
Rot. Bonds10

About (4R,5R,8R,11S,14R,17R)-4,5-diacetyloxy-8-benzyl-11-[(4-bromophenyl)methyl]-3,6,9,12,15-pentaoxo-14-(2-phenylethyl)-2,7,10,13,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carboxylic acid

(4R,5R,8R,11S,14R,17R)-4,5-diacetyloxy-8-benzyl-11-[(4-bromophenyl)methyl]-3,6,9,12,15-pentaoxo-14-(2-phenylethyl)-2,7,10,13,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carboxylic acid (PubChem CID 89307729) has the molecular formula C45H46BrN5O11 and a molecular weight of 912.79 g/mol. Its IUPAC name is (4R,5R,8R,11S,14R,17R)-4,5-diacetyloxy-8-benzyl-11-[(4-bromophenyl)methyl]-3,6,9,12,15-pentaoxo-14-(2-phenylethyl)-2,7,10,13,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carboxylic acid.

Molecular Properties

Compound Name(4R,5R,8R,11S,14R,17R)-4,5-diacetyloxy-8-benzyl-11-[(4-bromophenyl)methyl]-3,6,9,12,15-pentaoxo-14-(2-phenylethyl)-2,7,10,13,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carboxylic acid
PubChem CID89307729
Molecular FormulaC45H46BrN5O11
Molecular Weight912.79 g/mol
Exact Mass911.24
IUPAC Name(4R,5R,8R,11S,14R,17R)-4,5-diacetyloxy-8-benzyl-11-[(4-bromophenyl)methyl]-3,6,9,12,15-pentaoxo-14-(2-phenylethyl)-2,7,10,13,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carboxylic acid
SMILESCC(=O)O[C@H]1C(=O)Nc2ccc(cc2)C[C@H](C(=O)O)NC(=O)[C@@H](CCc2ccccc2)NC(=O)[C@H](Cc2ccc(Br)cc2)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H]1OC(C)=O
InChIInChI=1S/C45H46BrN5O11/c1-26(52)61-38-39(62-27(2)53)44(58)50-36(23-29-11-7-4-8-12-29)42(56)49-35(24-30-13-18-32(46)19-14-30)41(55)48-34(22-17-28-9-5-3-6-10-28)40(54)51-37(45(59)60)25-31-15-20-33(21-16-31)47-43(38)57/h3-16,18-21,34-39H,17,22-25H2,1-2H3,(H,47,57)(H,48,55)(H,49,56)(H,50,58)(H,51,54)(H,59,60)/t34-,35+,36-,37-,38-,39-/m1/s1
InChIKeyHZPRETXORJRZIL-HSWMAJPMSA-N
XLogP2.95
TPSA235.40 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500912.79
LogP ≤ 52.95
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (4R,5R,8R,11S,14R,17R)-4,5-diacetyloxy-8-benzyl-11-[(4-bromophenyl)methyl]-3,6,9,12,15-pentaoxo-14-(2-phenylethyl)-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 (4R,5R,8R,11S,14R,17R)-4,5-diacetyloxy-8-benzyl-11-[(4-bromophenyl)methyl]-3,6,9,12,15-pentaoxo-14-(2-phenylethyl)-2,7,10,13,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carboxylic acid?
The IUPAC name of (4R,5R,8R,11S,14R,17R)-4,5-diacetyloxy-8-benzyl-11-[(4-bromophenyl)methyl]-3,6,9,12,15-pentaoxo-14-(2-phenylethyl)-2,7,10,13,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carboxylic acid (CID 89307729) is (4R,5R,8R,11S,14R,17R)-4,5-diacetyloxy-8-benzyl-11-[(4-bromophenyl)methyl]-3,6,9,12,15-pentaoxo-14-(2-phenylethyl)-2,7,10,13,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carboxylic acid.
What is the SMILES notation for (4R,5R,8R,11S,14R,17R)-4,5-diacetyloxy-8-benzyl-11-[(4-bromophenyl)methyl]-3,6,9,12,15-pentaoxo-14-(2-phenylethyl)-2,7,10,13,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carboxylic acid?
The canonical SMILES for (4R,5R,8R,11S,14R,17R)-4,5-diacetyloxy-8-benzyl-11-[(4-bromophenyl)methyl]-3,6,9,12,15-pentaoxo-14-(2-phenylethyl)-2,7,10,13,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carboxylic acid is CC(=O)O[C@H]1C(=O)Nc2ccc(cc2)C[C@H](C(=O)O)NC(=O)[C@@H](CCc2ccccc2)NC(=O)[C@H](Cc2ccc(Br)cc2)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H]1OC(C)=O.
What is the InChIKey of (4R,5R,8R,11S,14R,17R)-4,5-diacetyloxy-8-benzyl-11-[(4-bromophenyl)methyl]-3,6,9,12,15-pentaoxo-14-(2-phenylethyl)-2,7,10,13,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carboxylic acid?
The InChIKey is HZPRETXORJRZIL-HSWMAJPMSA-N. The full InChI is InChI=1S/C45H46BrN5O11/c1-26(52)61-38-39(62-27(2)53)44(58)50-36(23-29-11-7-4-8-12-29)42(56)49-35(24-30-13-18-32(46)19-14-30)41(55)48-34(22-17-28-9-5-3-6-10-28)40(54)51-37(45(59)60)25-31-15-20-33(21-16-31)47-43(38)57/h3-16,18-21,34-39H,17,22-25H2,1-2H3,(H,47,57)(H,48,55)(H,49,56)(H,50,58)(H,51,54)(H,59,60)/t34-,35+,36-,37-,38-,39-/m1/s1.
What are the key properties of (4R,5R,8R,11S,14R,17R)-4,5-diacetyloxy-8-benzyl-11-[(4-bromophenyl)methyl]-3,6,9,12,15-pentaoxo-14-(2-phenylethyl)-2,7,10,13,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carboxylic acid?
(4R,5R,8R,11S,14R,17R)-4,5-diacetyloxy-8-benzyl-11-[(4-bromophenyl)methyl]-3,6,9,12,15-pentaoxo-14-(2-phenylethyl)-2,7,10,13,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carboxylic acid has a molecular weight of 912.79 g/mol, XLogP of 2.95, 10 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5R,8R,11S,14R,17R)-4,5-diacetyloxy-8-benzyl-11-[(4-bromophenyl)methyl]-3,6,9,12,15-pentaoxo-14-(2-phenylethyl)-2,7,10,13,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carboxylic acid is sourced from PubChem (CID 89307729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).