disodium;2-[4-[17-[4-(carboxylatomethoxy)phenyl]-7,12-bis(4-fluorophenyl)-21,23-dithia-22,24-diazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3(24),4,6,8,10,12,14,16(22),17,19-undecaen-2-yl]phenoxy]acetate

C48H28F2N2Na2O6S2 — CID 10974979

IUPACdisodium;2-[4-[17-[4-(carboxylatomethoxy)phenyl]-7,12-bis(4-fluorophenyl)-21,23-dithia-22,24-diazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3(24),4,6,8,10,12,14,16(22),17,19-undecaen-2-yl]phenoxy]acetate
SMILESO=C([O-])COc1ccc(-c2c3nc(c(-c4ccc(F)cc4)c4ccc(s4)c(-c4ccc(F)cc4)c4nc(c(-c5ccc(OCC(=O)[O-])cc5)c5ccc2s5)C=C4)C=C3)cc1.[Na+].[Na+]
InChIInChI=1S/C48H30F2N2O6S2.2Na/c49-31-9-1-27(2-10-31)45-35-17-19-37(51-35)47(29-5-13-33(14-6-29)57-25-43(53)54)41-23-24-42(60-41)48(30-7-15-34(16-8-30)58-26-44(55)56)38-20-18-36(52-38)46(40-22-21-39(45)59-40)28-3-11-32(50)12-4-28;;/h1-24H,25-26H2,(H,53,54)(H,55,56);;/q;2*+1/p-2/b45-35-,45-39-,46-36-,46-40-,47-37-,47-41-,48-38-,48-42-;;
InChIKeyQIFOWCSUDBAUFW-SUYZHVRVSA-L
MW876.87 g/mol
LogP3.33
Rot. Bonds10

About disodium;2-[4-[17-[4-(carboxylatomethoxy)phenyl]-7,12-bis(4-fluorophenyl)-21,23-dithia-22,24-diazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3(24),4,6,8,10,12,14,16(22),17,19-undecaen-2-yl]phenoxy]acetate

disodium;2-[4-[17-[4-(carboxylatomethoxy)phenyl]-7,12-bis(4-fluorophenyl)-21,23-dithia-22,24-diazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3(24),4,6,8,10,12,14,16(22),17,19-undecaen-2-yl]phenoxy]acetate (PubChem CID 10974979) has the molecular formula C48H28F2N2Na2O6S2 and a molecular weight of 876.87 g/mol. Its IUPAC name is disodium;2-[4-[17-[4-(carboxylatomethoxy)phenyl]-7,12-bis(4-fluorophenyl)-21,23-dithia-22,24-diazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3(24),4,6,8,10,12,14,16(22),17,19-undecaen-2-yl]phenoxy]acetate.

Molecular Properties

Compound Namedisodium;2-[4-[17-[4-(carboxylatomethoxy)phenyl]-7,12-bis(4-fluorophenyl)-21,23-dithia-22,24-diazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3(24),4,6,8,10,12,14,16(22),17,19-undecaen-2-yl]phenoxy]acetate
PubChem CID10974979
Molecular FormulaC48H28F2N2Na2O6S2
Molecular Weight876.87 g/mol
Exact Mass876.12
IUPAC Namedisodium;2-[4-[17-[4-(carboxylatomethoxy)phenyl]-7,12-bis(4-fluorophenyl)-21,23-dithia-22,24-diazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3(24),4,6,8,10,12,14,16(22),17,19-undecaen-2-yl]phenoxy]acetate
SMILESO=C([O-])COc1ccc(-c2c3nc(c(-c4ccc(F)cc4)c4ccc(s4)c(-c4ccc(F)cc4)c4nc(c(-c5ccc(OCC(=O)[O-])cc5)c5ccc2s5)C=C4)C=C3)cc1.[Na+].[Na+]
InChIInChI=1S/C48H30F2N2O6S2.2Na/c49-31-9-1-27(2-10-31)45-35-17-19-37(51-35)47(29-5-13-33(14-6-29)57-25-43(53)54)41-23-24-42(60-41)48(30-7-15-34(16-8-30)58-26-44(55)56)38-20-18-36(52-38)46(40-22-21-39(45)59-40)28-3-11-32(50)12-4-28;;/h1-24H,25-26H2,(H,53,54)(H,55,56);;/q;2*+1/p-2/b45-35-,45-39-,46-36-,46-40-,47-37-,47-41-,48-38-,48-42-;;
InChIKeyQIFOWCSUDBAUFW-SUYZHVRVSA-L
XLogP3.33
TPSA124.50 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms62
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500876.87
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze disodium;2-[4-[17-[4-(carboxylatomethoxy)phenyl]-7,12-bis(4-fluorophenyl)-21,23-dithia-22,24-diazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3(24),4,6,8,10,12,14,16(22),17,19-undecaen-2-yl]phenoxy]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of disodium;2-[4-[17-[4-(carboxylatomethoxy)phenyl]-7,12-bis(4-fluorophenyl)-21,23-dithia-22,24-diazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3(24),4,6,8,10,12,14,16(22),17,19-undecaen-2-yl]phenoxy]acetate?
The IUPAC name of disodium;2-[4-[17-[4-(carboxylatomethoxy)phenyl]-7,12-bis(4-fluorophenyl)-21,23-dithia-22,24-diazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3(24),4,6,8,10,12,14,16(22),17,19-undecaen-2-yl]phenoxy]acetate (CID 10974979) is disodium;2-[4-[17-[4-(carboxylatomethoxy)phenyl]-7,12-bis(4-fluorophenyl)-21,23-dithia-22,24-diazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3(24),4,6,8,10,12,14,16(22),17,19-undecaen-2-yl]phenoxy]acetate.
What is the SMILES notation for disodium;2-[4-[17-[4-(carboxylatomethoxy)phenyl]-7,12-bis(4-fluorophenyl)-21,23-dithia-22,24-diazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3(24),4,6,8,10,12,14,16(22),17,19-undecaen-2-yl]phenoxy]acetate?
The canonical SMILES for disodium;2-[4-[17-[4-(carboxylatomethoxy)phenyl]-7,12-bis(4-fluorophenyl)-21,23-dithia-22,24-diazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3(24),4,6,8,10,12,14,16(22),17,19-undecaen-2-yl]phenoxy]acetate is O=C([O-])COc1ccc(-c2c3nc(c(-c4ccc(F)cc4)c4ccc(s4)c(-c4ccc(F)cc4)c4nc(c(-c5ccc(OCC(=O)[O-])cc5)c5ccc2s5)C=C4)C=C3)cc1.[Na+].[Na+].
What is the InChIKey of disodium;2-[4-[17-[4-(carboxylatomethoxy)phenyl]-7,12-bis(4-fluorophenyl)-21,23-dithia-22,24-diazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3(24),4,6,8,10,12,14,16(22),17,19-undecaen-2-yl]phenoxy]acetate?
The InChIKey is QIFOWCSUDBAUFW-SUYZHVRVSA-L. The full InChI is InChI=1S/C48H30F2N2O6S2.2Na/c49-31-9-1-27(2-10-31)45-35-17-19-37(51-35)47(29-5-13-33(14-6-29)57-25-43(53)54)41-23-24-42(60-41)48(30-7-15-34(16-8-30)58-26-44(55)56)38-20-18-36(52-38)46(40-22-21-39(45)59-40)28-3-11-32(50)12-4-28;;/h1-24H,25-26H2,(H,53,54)(H,55,56);;/q;2*+1/p-2/b45-35-,45-39-,46-36-,46-40-,47-37-,47-41-,48-38-,48-42-;;.
What are the key properties of disodium;2-[4-[17-[4-(carboxylatomethoxy)phenyl]-7,12-bis(4-fluorophenyl)-21,23-dithia-22,24-diazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3(24),4,6,8,10,12,14,16(22),17,19-undecaen-2-yl]phenoxy]acetate?
disodium;2-[4-[17-[4-(carboxylatomethoxy)phenyl]-7,12-bis(4-fluorophenyl)-21,23-dithia-22,24-diazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3(24),4,6,8,10,12,14,16(22),17,19-undecaen-2-yl]phenoxy]acetate has a molecular weight of 876.87 g/mol, XLogP of 3.33, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;2-[4-[17-[4-(carboxylatomethoxy)phenyl]-7,12-bis(4-fluorophenyl)-21,23-dithia-22,24-diazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3(24),4,6,8,10,12,14,16(22),17,19-undecaen-2-yl]phenoxy]acetate is sourced from PubChem (CID 10974979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).