3-[4-[2-[2-methoxycarbonyl-6-[[4-[[6-methoxycarbonyl-4-[2-[4-(3-sulfopropoxy)phenyl]ethynyl]-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]-4-pyridinyl]ethynyl]phenoxy]propane-1-sulfonic acid

C44H49N5O12S2 — CID 90296798

IUPAC3-[4-[2-[2-methoxycarbonyl-6-[[4-[[6-methoxycarbonyl-4-[2-[4-(3-sulfopropoxy)phenyl]ethynyl]-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]-4-pyridinyl]ethynyl]phenoxy]propane-1-sulfonic acid
SMILESCOC(=O)c1cc(C#Cc2ccc(OCCCS(=O)(=O)O)cc2)cc(CN2CCNCCN(Cc3cc(C#Cc4ccc(OCCCS(=O)(=O)O)cc4)cc(C(=O)OC)n3)CC2)n1
InChIInChI=1S/C44H49N5O12S2/c1-58-43(50)41-29-35(7-5-33-9-13-39(14-10-33)60-23-3-25-62(52,53)54)27-37(46-41)31-48-19-17-45-18-20-49(22-21-48)32-38-28-36(30-42(47-38)44(51)59-2)8-6-34-11-15-40(16-12-34)61-24-4-26-63(55,56)57/h9-16,27-30,45H,3-4,17-26,31-32H2,1-2H3,(H,52,53,54)(H,55,56,57)
InChIKeyDMXGVFHPXHSMSB-UHFFFAOYSA-N
MW904.03 g/mol
LogP3.07
Rot. Bonds16

About 3-[4-[2-[2-methoxycarbonyl-6-[[4-[[6-methoxycarbonyl-4-[2-[4-(3-sulfopropoxy)phenyl]ethynyl]-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]-4-pyridinyl]ethynyl]phenoxy]propane-1-sulfonic acid

3-[4-[2-[2-methoxycarbonyl-6-[[4-[[6-methoxycarbonyl-4-[2-[4-(3-sulfopropoxy)phenyl]ethynyl]-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]-4-pyridinyl]ethynyl]phenoxy]propane-1-sulfonic acid (PubChem CID 90296798) has the molecular formula C44H49N5O12S2 and a molecular weight of 904.03 g/mol. Its IUPAC name is 3-[4-[2-[2-methoxycarbonyl-6-[[4-[[6-methoxycarbonyl-4-[2-[4-(3-sulfopropoxy)phenyl]ethynyl]-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]-4-pyridinyl]ethynyl]phenoxy]propane-1-sulfonic acid.

Molecular Properties

Compound Name3-[4-[2-[2-methoxycarbonyl-6-[[4-[[6-methoxycarbonyl-4-[2-[4-(3-sulfopropoxy)phenyl]ethynyl]-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]-4-pyridinyl]ethynyl]phenoxy]propane-1-sulfonic acid
PubChem CID90296798
Molecular FormulaC44H49N5O12S2
Molecular Weight904.03 g/mol
Exact Mass903.28
IUPAC Name3-[4-[2-[2-methoxycarbonyl-6-[[4-[[6-methoxycarbonyl-4-[2-[4-(3-sulfopropoxy)phenyl]ethynyl]-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]-4-pyridinyl]ethynyl]phenoxy]propane-1-sulfonic acid
SMILESCOC(=O)c1cc(C#Cc2ccc(OCCCS(=O)(=O)O)cc2)cc(CN2CCNCCN(Cc3cc(C#Cc4ccc(OCCCS(=O)(=O)O)cc4)cc(C(=O)OC)n3)CC2)n1
InChIInChI=1S/C44H49N5O12S2/c1-58-43(50)41-29-35(7-5-33-9-13-39(14-10-33)60-23-3-25-62(52,53)54)27-37(46-41)31-48-19-17-45-18-20-49(22-21-48)32-38-28-36(30-42(47-38)44(51)59-2)8-6-34-11-15-40(16-12-34)61-24-4-26-63(55,56)57/h9-16,27-30,45H,3-4,17-26,31-32H2,1-2H3,(H,52,53,54)(H,55,56,57)
InChIKeyDMXGVFHPXHSMSB-UHFFFAOYSA-N
XLogP3.07
TPSA224.09 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds16
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500904.03
LogP ≤ 53.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 3-[4-[2-[2-methoxycarbonyl-6-[[4-[[6-methoxycarbonyl-4-[2-[4-(3-sulfopropoxy)phenyl]ethynyl]-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]-4-pyridinyl]ethynyl]phenoxy]propane-1-sulfonic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-[2-methoxycarbonyl-6-[[4-[[6-methoxycarbonyl-4-[2-[4-(3-sulfopropoxy)phenyl]ethynyl]-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]-4-pyridinyl]ethynyl]phenoxy]propane-1-sulfonic acid?
The IUPAC name of 3-[4-[2-[2-methoxycarbonyl-6-[[4-[[6-methoxycarbonyl-4-[2-[4-(3-sulfopropoxy)phenyl]ethynyl]-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]-4-pyridinyl]ethynyl]phenoxy]propane-1-sulfonic acid (CID 90296798) is 3-[4-[2-[2-methoxycarbonyl-6-[[4-[[6-methoxycarbonyl-4-[2-[4-(3-sulfopropoxy)phenyl]ethynyl]-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]-4-pyridinyl]ethynyl]phenoxy]propane-1-sulfonic acid.
What is the SMILES notation for 3-[4-[2-[2-methoxycarbonyl-6-[[4-[[6-methoxycarbonyl-4-[2-[4-(3-sulfopropoxy)phenyl]ethynyl]-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]-4-pyridinyl]ethynyl]phenoxy]propane-1-sulfonic acid?
The canonical SMILES for 3-[4-[2-[2-methoxycarbonyl-6-[[4-[[6-methoxycarbonyl-4-[2-[4-(3-sulfopropoxy)phenyl]ethynyl]-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]-4-pyridinyl]ethynyl]phenoxy]propane-1-sulfonic acid is COC(=O)c1cc(C#Cc2ccc(OCCCS(=O)(=O)O)cc2)cc(CN2CCNCCN(Cc3cc(C#Cc4ccc(OCCCS(=O)(=O)O)cc4)cc(C(=O)OC)n3)CC2)n1.
What is the InChIKey of 3-[4-[2-[2-methoxycarbonyl-6-[[4-[[6-methoxycarbonyl-4-[2-[4-(3-sulfopropoxy)phenyl]ethynyl]-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]-4-pyridinyl]ethynyl]phenoxy]propane-1-sulfonic acid?
The InChIKey is DMXGVFHPXHSMSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H49N5O12S2/c1-58-43(50)41-29-35(7-5-33-9-13-39(14-10-33)60-23-3-25-62(52,53)54)27-37(46-41)31-48-19-17-45-18-20-49(22-21-48)32-38-28-36(30-42(47-38)44(51)59-2)8-6-34-11-15-40(16-12-34)61-24-4-26-63(55,56)57/h9-16,27-30,45H,3-4,17-26,31-32H2,1-2H3,(H,52,53,54)(H,55,56,57).
What are the key properties of 3-[4-[2-[2-methoxycarbonyl-6-[[4-[[6-methoxycarbonyl-4-[2-[4-(3-sulfopropoxy)phenyl]ethynyl]-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]-4-pyridinyl]ethynyl]phenoxy]propane-1-sulfonic acid?
3-[4-[2-[2-methoxycarbonyl-6-[[4-[[6-methoxycarbonyl-4-[2-[4-(3-sulfopropoxy)phenyl]ethynyl]-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]-4-pyridinyl]ethynyl]phenoxy]propane-1-sulfonic acid has a molecular weight of 904.03 g/mol, XLogP of 3.07, 16 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-[2-methoxycarbonyl-6-[[4-[[6-methoxycarbonyl-4-[2-[4-(3-sulfopropoxy)phenyl]ethynyl]-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]-4-pyridinyl]ethynyl]phenoxy]propane-1-sulfonic acid is sourced from PubChem (CID 90296798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).