2-[4-[12,17-bis[4-(carboxymethoxy)phenyl]-7-phenyl-21,23-dithia-22,24-diazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6(24),7,9,11,13(22),14,16,18-undecaen-2-yl]phenoxy]acetic acid

C50H34N2O9S2 — CID 11115584

IUPAC2-[4-[12,17-bis[4-(carboxymethoxy)phenyl]-7-phenyl-21,23-dithia-22,24-diazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6(24),7,9,11,13(22),14,16,18-undecaen-2-yl]phenoxy]acetic acid
SMILESO=C(O)COc1ccc(-c2c3nc(c(-c4ccc(OCC(=O)O)cc4)c4ccc(s4)c(-c4ccc(OCC(=O)O)cc4)c4nc(c(-c5ccccc5)c5ccc2s5)C=C4)C=C3)cc1
InChIInChI=1S/C50H34N2O9S2/c53-44(54)26-59-33-12-6-30(7-13-33)48-37-19-18-36(51-37)47(29-4-2-1-3-5-29)40-22-23-41(62-40)49(31-8-14-34(15-9-31)60-27-45(55)56)38-20-21-39(52-38)50(43-25-24-42(48)63-43)32-10-16-35(17-11-32)61-28-46(57)58/h1-25H,26-28H2,(H,53,54)(H,55,56)(H,57,58)/b47-36-,47-40-,48-37-,48-42-,49-38-,49-41-,50-39-,50-43-
InChIKeyAEBMAHXRSUIIPX-JKNBVSFRSA-N
MW870.96 g/mol
LogP11.18
Rot. Bonds13

About 2-[4-[12,17-bis[4-(carboxymethoxy)phenyl]-7-phenyl-21,23-dithia-22,24-diazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6(24),7,9,11,13(22),14,16,18-undecaen-2-yl]phenoxy]acetic acid

2-[4-[12,17-bis[4-(carboxymethoxy)phenyl]-7-phenyl-21,23-dithia-22,24-diazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6(24),7,9,11,13(22),14,16,18-undecaen-2-yl]phenoxy]acetic acid (PubChem CID 11115584) has the molecular formula C50H34N2O9S2 and a molecular weight of 870.96 g/mol. Its IUPAC name is 2-[4-[12,17-bis[4-(carboxymethoxy)phenyl]-7-phenyl-21,23-dithia-22,24-diazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6(24),7,9,11,13(22),14,16,18-undecaen-2-yl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[12,17-bis[4-(carboxymethoxy)phenyl]-7-phenyl-21,23-dithia-22,24-diazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6(24),7,9,11,13(22),14,16,18-undecaen-2-yl]phenoxy]acetic acid
PubChem CID11115584
Molecular FormulaC50H34N2O9S2
Molecular Weight870.96 g/mol
Exact Mass870.17
IUPAC Name2-[4-[12,17-bis[4-(carboxymethoxy)phenyl]-7-phenyl-21,23-dithia-22,24-diazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6(24),7,9,11,13(22),14,16,18-undecaen-2-yl]phenoxy]acetic acid
SMILESO=C(O)COc1ccc(-c2c3nc(c(-c4ccc(OCC(=O)O)cc4)c4ccc(s4)c(-c4ccc(OCC(=O)O)cc4)c4nc(c(-c5ccccc5)c5ccc2s5)C=C4)C=C3)cc1
InChIInChI=1S/C50H34N2O9S2/c53-44(54)26-59-33-12-6-30(7-13-33)48-37-19-18-36(51-37)47(29-4-2-1-3-5-29)40-22-23-41(62-40)49(31-8-14-34(15-9-31)60-27-45(55)56)38-20-21-39(52-38)50(43-25-24-42(48)63-43)32-10-16-35(17-11-32)61-28-46(57)58/h1-25H,26-28H2,(H,53,54)(H,55,56)(H,57,58)/b47-36-,47-40-,48-37-,48-42-,49-38-,49-41-,50-39-,50-43-
InChIKeyAEBMAHXRSUIIPX-JKNBVSFRSA-N
XLogP11.18
TPSA165.37 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500870.96
LogP ≤ 511.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 2-[4-[12,17-bis[4-(carboxymethoxy)phenyl]-7-phenyl-21,23-dithia-22,24-diazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6(24),7,9,11,13(22),14,16,18-undecaen-2-yl]phenoxy]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[4-[12,17-bis[4-(carboxymethoxy)phenyl]-7-phenyl-21,23-dithia-22,24-diazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6(24),7,9,11,13(22),14,16,18-undecaen-2-yl]phenoxy]acetic acid?
The IUPAC name of 2-[4-[12,17-bis[4-(carboxymethoxy)phenyl]-7-phenyl-21,23-dithia-22,24-diazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6(24),7,9,11,13(22),14,16,18-undecaen-2-yl]phenoxy]acetic acid (CID 11115584) is 2-[4-[12,17-bis[4-(carboxymethoxy)phenyl]-7-phenyl-21,23-dithia-22,24-diazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6(24),7,9,11,13(22),14,16,18-undecaen-2-yl]phenoxy]acetic acid.
What is the SMILES notation for 2-[4-[12,17-bis[4-(carboxymethoxy)phenyl]-7-phenyl-21,23-dithia-22,24-diazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6(24),7,9,11,13(22),14,16,18-undecaen-2-yl]phenoxy]acetic acid?
The canonical SMILES for 2-[4-[12,17-bis[4-(carboxymethoxy)phenyl]-7-phenyl-21,23-dithia-22,24-diazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6(24),7,9,11,13(22),14,16,18-undecaen-2-yl]phenoxy]acetic acid is O=C(O)COc1ccc(-c2c3nc(c(-c4ccc(OCC(=O)O)cc4)c4ccc(s4)c(-c4ccc(OCC(=O)O)cc4)c4nc(c(-c5ccccc5)c5ccc2s5)C=C4)C=C3)cc1.
What is the InChIKey of 2-[4-[12,17-bis[4-(carboxymethoxy)phenyl]-7-phenyl-21,23-dithia-22,24-diazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6(24),7,9,11,13(22),14,16,18-undecaen-2-yl]phenoxy]acetic acid?
The InChIKey is AEBMAHXRSUIIPX-JKNBVSFRSA-N. The full InChI is InChI=1S/C50H34N2O9S2/c53-44(54)26-59-33-12-6-30(7-13-33)48-37-19-18-36(51-37)47(29-4-2-1-3-5-29)40-22-23-41(62-40)49(31-8-14-34(15-9-31)60-27-45(55)56)38-20-21-39(52-38)50(43-25-24-42(48)63-43)32-10-16-35(17-11-32)61-28-46(57)58/h1-25H,26-28H2,(H,53,54)(H,55,56)(H,57,58)/b47-36-,47-40-,48-37-,48-42-,49-38-,49-41-,50-39-,50-43-.
What are the key properties of 2-[4-[12,17-bis[4-(carboxymethoxy)phenyl]-7-phenyl-21,23-dithia-22,24-diazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6(24),7,9,11,13(22),14,16,18-undecaen-2-yl]phenoxy]acetic acid?
2-[4-[12,17-bis[4-(carboxymethoxy)phenyl]-7-phenyl-21,23-dithia-22,24-diazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6(24),7,9,11,13(22),14,16,18-undecaen-2-yl]phenoxy]acetic acid has a molecular weight of 870.96 g/mol, XLogP of 11.18, 13 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[12,17-bis[4-(carboxymethoxy)phenyl]-7-phenyl-21,23-dithia-22,24-diazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6(24),7,9,11,13(22),14,16,18-undecaen-2-yl]phenoxy]acetic acid is sourced from PubChem (CID 11115584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).