2-[4-[17-[4-(carboxymethoxy)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]acetic acid

C48H30F2N2O6S2 — CID 10865748

IUPAC2-[4-[17-[4-(carboxymethoxy)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]acetic acid
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
InChIInChI=1S/C48H30F2N2O6S2/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)/b45-35-,45-39-,46-36-,46-40-,47-37-,47-41-,48-38-,48-42-
InChIKeyRRPOLVCJOIEKAM-YYGPTSSYSA-N
MW832.91 g/mol
LogP12.00
Rot. Bonds10

About 2-[4-[17-[4-(carboxymethoxy)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]acetic acid

2-[4-[17-[4-(carboxymethoxy)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]acetic acid (PubChem CID 10865748) has the molecular formula C48H30F2N2O6S2 and a molecular weight of 832.91 g/mol. Its IUPAC name is 2-[4-[17-[4-(carboxymethoxy)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]acetic acid.

Molecular Properties

Compound Name2-[4-[17-[4-(carboxymethoxy)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]acetic acid
PubChem CID10865748
Molecular FormulaC48H30F2N2O6S2
Molecular Weight832.91 g/mol
Exact Mass832.15
IUPAC Name2-[4-[17-[4-(carboxymethoxy)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]acetic acid
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
InChIInChI=1S/C48H30F2N2O6S2/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)/b45-35-,45-39-,46-36-,46-40-,47-37-,47-41-,48-38-,48-42-
InChIKeyRRPOLVCJOIEKAM-YYGPTSSYSA-N
XLogP12.00
TPSA118.84 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500832.91
LogP ≤ 512.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-[4-[17-[4-(carboxymethoxy)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]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[17-[4-(carboxymethoxy)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]acetic acid?
The IUPAC name of 2-[4-[17-[4-(carboxymethoxy)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]acetic acid (CID 10865748) is 2-[4-[17-[4-(carboxymethoxy)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]acetic acid.
What is the SMILES notation for 2-[4-[17-[4-(carboxymethoxy)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]acetic acid?
The canonical SMILES for 2-[4-[17-[4-(carboxymethoxy)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]acetic acid 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.
What is the InChIKey of 2-[4-[17-[4-(carboxymethoxy)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]acetic acid?
The InChIKey is RRPOLVCJOIEKAM-YYGPTSSYSA-N. The full InChI is InChI=1S/C48H30F2N2O6S2/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)/b45-35-,45-39-,46-36-,46-40-,47-37-,47-41-,48-38-,48-42-.
What are the key properties of 2-[4-[17-[4-(carboxymethoxy)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]acetic acid?
2-[4-[17-[4-(carboxymethoxy)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]acetic acid has a molecular weight of 832.91 g/mol, XLogP of 12.00, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[17-[4-(carboxymethoxy)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]acetic acid is sourced from PubChem (CID 10865748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).