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

C52H50N6O10S — CID 91392117

IUPAC14-benzyl-4-hydroxy-3,6,9,12,15-pentaoxo-11-[[4-[4-(phenylmethoxycarbonylamino)phenyl]phenyl]methyl]-8-(thiophen-2-ylmethyl)-2,7,10,13,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carboxylic acid
SMILESO=C1CC(O)C(=O)Nc2ccc(cc2)CC(C(=O)O)NC(=O)C(Cc2ccccc2)NC(=O)C(Cc2ccc(-c3ccc(NC(=O)OCc4ccccc4)cc3)cc2)NC(=O)C(Cc2cccs2)N1
InChIInChI=1S/C52H50N6O10S/c59-45-30-46(60)55-43(29-40-12-7-25-69-40)49(63)57-42(27-33-13-17-36(18-14-33)37-19-23-39(24-20-37)54-52(67)68-31-35-10-5-2-6-11-35)47(61)56-41(26-32-8-3-1-4-9-32)48(62)58-44(51(65)66)28-34-15-21-38(22-16-34)53-50(45)64/h1-25,41-45,59H,26-31H2,(H,53,64)(H,54,67)(H,55,60)(H,56,61)(H,57,63)(H,58,62)(H,65,66)
InChIKeyFRGZOVNXICBFMF-UHFFFAOYSA-N
MW951.07 g/mol
LogP5.16
Rot. Bonds11

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

14-benzyl-4-hydroxy-3,6,9,12,15-pentaoxo-11-[[4-[4-(phenylmethoxycarbonylamino)phenyl]phenyl]methyl]-8-(thiophen-2-ylmethyl)-2,7,10,13,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carboxylic acid (PubChem CID 91392117) has the molecular formula C52H50N6O10S and a molecular weight of 951.07 g/mol. Its IUPAC name is 14-benzyl-4-hydroxy-3,6,9,12,15-pentaoxo-11-[[4-[4-(phenylmethoxycarbonylamino)phenyl]phenyl]methyl]-8-(thiophen-2-ylmethyl)-2,7,10,13,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carboxylic acid.

Molecular Properties

Compound Name14-benzyl-4-hydroxy-3,6,9,12,15-pentaoxo-11-[[4-[4-(phenylmethoxycarbonylamino)phenyl]phenyl]methyl]-8-(thiophen-2-ylmethyl)-2,7,10,13,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carboxylic acid
PubChem CID91392117
Molecular FormulaC52H50N6O10S
Molecular Weight951.07 g/mol
Exact Mass950.33
IUPAC Name14-benzyl-4-hydroxy-3,6,9,12,15-pentaoxo-11-[[4-[4-(phenylmethoxycarbonylamino)phenyl]phenyl]methyl]-8-(thiophen-2-ylmethyl)-2,7,10,13,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carboxylic acid
SMILESO=C1CC(O)C(=O)Nc2ccc(cc2)CC(C(=O)O)NC(=O)C(Cc2ccccc2)NC(=O)C(Cc2ccc(-c3ccc(NC(=O)OCc4ccccc4)cc3)cc2)NC(=O)C(Cc2cccs2)N1
InChIInChI=1S/C52H50N6O10S/c59-45-30-46(60)55-43(29-40-12-7-25-69-40)49(63)57-42(27-33-13-17-36(18-14-33)37-19-23-39(24-20-37)54-52(67)68-31-35-10-5-2-6-11-35)47(61)56-41(26-32-8-3-1-4-9-32)48(62)58-44(51(65)66)28-34-15-21-38(22-16-34)53-50(45)64/h1-25,41-45,59H,26-31H2,(H,53,64)(H,54,67)(H,55,60)(H,56,61)(H,57,63)(H,58,62)(H,65,66)
InChIKeyFRGZOVNXICBFMF-UHFFFAOYSA-N
XLogP5.16
TPSA241.36 Ų
H-Bond Donors8
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500951.07
LogP ≤ 55.16
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 14-benzyl-4-hydroxy-3,6,9,12,15-pentaoxo-11-[[4-[4-(phenylmethoxycarbonylamino)phenyl]phenyl]methyl]-8-(thiophen-2-ylmethyl)-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 14-benzyl-4-hydroxy-3,6,9,12,15-pentaoxo-11-[[4-[4-(phenylmethoxycarbonylamino)phenyl]phenyl]methyl]-8-(thiophen-2-ylmethyl)-2,7,10,13,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carboxylic acid?
The IUPAC name of 14-benzyl-4-hydroxy-3,6,9,12,15-pentaoxo-11-[[4-[4-(phenylmethoxycarbonylamino)phenyl]phenyl]methyl]-8-(thiophen-2-ylmethyl)-2,7,10,13,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carboxylic acid (CID 91392117) is 14-benzyl-4-hydroxy-3,6,9,12,15-pentaoxo-11-[[4-[4-(phenylmethoxycarbonylamino)phenyl]phenyl]methyl]-8-(thiophen-2-ylmethyl)-2,7,10,13,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carboxylic acid.
What is the SMILES notation for 14-benzyl-4-hydroxy-3,6,9,12,15-pentaoxo-11-[[4-[4-(phenylmethoxycarbonylamino)phenyl]phenyl]methyl]-8-(thiophen-2-ylmethyl)-2,7,10,13,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carboxylic acid?
The canonical SMILES for 14-benzyl-4-hydroxy-3,6,9,12,15-pentaoxo-11-[[4-[4-(phenylmethoxycarbonylamino)phenyl]phenyl]methyl]-8-(thiophen-2-ylmethyl)-2,7,10,13,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carboxylic acid is O=C1CC(O)C(=O)Nc2ccc(cc2)CC(C(=O)O)NC(=O)C(Cc2ccccc2)NC(=O)C(Cc2ccc(-c3ccc(NC(=O)OCc4ccccc4)cc3)cc2)NC(=O)C(Cc2cccs2)N1.
What is the InChIKey of 14-benzyl-4-hydroxy-3,6,9,12,15-pentaoxo-11-[[4-[4-(phenylmethoxycarbonylamino)phenyl]phenyl]methyl]-8-(thiophen-2-ylmethyl)-2,7,10,13,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carboxylic acid?
The InChIKey is FRGZOVNXICBFMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H50N6O10S/c59-45-30-46(60)55-43(29-40-12-7-25-69-40)49(63)57-42(27-33-13-17-36(18-14-33)37-19-23-39(24-20-37)54-52(67)68-31-35-10-5-2-6-11-35)47(61)56-41(26-32-8-3-1-4-9-32)48(62)58-44(51(65)66)28-34-15-21-38(22-16-34)53-50(45)64/h1-25,41-45,59H,26-31H2,(H,53,64)(H,54,67)(H,55,60)(H,56,61)(H,57,63)(H,58,62)(H,65,66).
What are the key properties of 14-benzyl-4-hydroxy-3,6,9,12,15-pentaoxo-11-[[4-[4-(phenylmethoxycarbonylamino)phenyl]phenyl]methyl]-8-(thiophen-2-ylmethyl)-2,7,10,13,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carboxylic acid?
14-benzyl-4-hydroxy-3,6,9,12,15-pentaoxo-11-[[4-[4-(phenylmethoxycarbonylamino)phenyl]phenyl]methyl]-8-(thiophen-2-ylmethyl)-2,7,10,13,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carboxylic acid has a molecular weight of 951.07 g/mol, XLogP of 5.16, 11 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 14-benzyl-4-hydroxy-3,6,9,12,15-pentaoxo-11-[[4-[4-(phenylmethoxycarbonylamino)phenyl]phenyl]methyl]-8-(thiophen-2-ylmethyl)-2,7,10,13,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carboxylic acid is sourced from PubChem (CID 91392117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).