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

C49H57N5O14S2 — CID 90296802

About 3-[4-[2-[2-methoxycarbonyl-6-[[4-[[6-methoxycarbonyl-4-[2-[4-(3-sulfopropoxy)phenyl]ethynyl]-2-pyridinyl]methyl]-7-[(2-methylpropan-2-yl)oxycarbonyl]-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]-7-[(2-methylpropan-2-yl)oxycarbonyl]-1,4,7-triazonan-1-yl]methyl]-4-pyridinyl]ethynyl]phenoxy]propane-1-sulfonic acid (PubChem CID 90296802) has the molecular formula C49H57N5O14S2 and a molecular weight of 1004.15 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]-7-[(2-methylpropan-2-yl)oxycarbonyl]-1,4,7-triazonan-1-yl]methyl]-4-pyridinyl]ethynyl]phenoxy]propane-1-sulfonic acid.

Molecular Properties

• Compound Name: 3-[4-[2-[2-methoxycarbonyl-6-[[4-[[6-methoxycarbonyl-4-[2-[4-(3-sulfopropoxy)phenyl]ethynyl]-2-pyridinyl]methyl]-7-[(2-methylpropan-2-yl)oxycarbonyl]-1,4,7-triazonan-1-yl]methyl]-4-pyridinyl]ethynyl]phenoxy]propane-1-sulfonic acid
• PubChem CID: 90296802
• Molecular Formula: C49H57N5O14S2
• Molecular Weight: 1004.15 g/mol
• Exact Mass: 1003.33
• IUPAC Name: 3-[4-[2-[2-methoxycarbonyl-6-[[4-[[6-methoxycarbonyl-4-[2-[4-(3-sulfopropoxy)phenyl]ethynyl]-2-pyridinyl]methyl]-7-[(2-methylpropan-2-yl)oxycarbonyl]-1,4,7-triazonan-1-yl]methyl]-4-pyridinyl]ethynyl]phenoxy]propane-1-sulfonic acid
• SMILES: COC(=O)c1cc(C#Cc2ccc(OCCCS(=O)(=O)O)cc2)cc(CN2CCN(Cc3cc(C#Cc4ccc(OCCCS(=O)(=O)O)cc4)cc(C(=O)OC)n3)CCN(C(=O)OC(C)(C)C)CC2)n1
• InChI: InChI=1S/C49H57N5O14S2/c1-49(2,3)68-48(57)54-24-22-52(34-40-30-38(32-44(50-40)46(55)64-4)10-8-36-12-16-42(17-13-36)66-26-6-28-69(58,59)60)20-21-53(23-25-54)35-41-31-39(33-45(51-41)47(56)65-5)11-9-37-14-18-43(19-15-37)67-27-7-29-70(61,62)63/h12-19,30-33H,6-7,20-29,34-35H2,1-5H3,(H,58,59,60)(H,61,62,63)
• InChIKey: KXYNPYSWZDVRCI-UHFFFAOYSA-N
• XLogP: 4.72
• TPSA: 241.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 16
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1004.15
LogP ≤ 5	4.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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]-7-[(2-methylpropan-2-yl)oxycarbonyl]-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]-7-[(2-methylpropan-2-yl)oxycarbonyl]-1,4,7-triazonan-1-yl]methyl]-4-pyridinyl]ethynyl]phenoxy]propane-1-sulfonic acid (CID 90296802) is 3-[4-[2-[2-methoxycarbonyl-6-[[4-[[6-methoxycarbonyl-4-[2-[4-(3-sulfopropoxy)phenyl]ethynyl]-2-pyridinyl]methyl]-7-[(2-methylpropan-2-yl)oxycarbonyl]-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]-7-[(2-methylpropan-2-yl)oxycarbonyl]-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]-7-[(2-methylpropan-2-yl)oxycarbonyl]-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(CN2CCN(Cc3cc(C#Cc4ccc(OCCCS(=O)(=O)O)cc4)cc(C(=O)OC)n3)CCN(C(=O)OC(C)(C)C)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]-7-[(2-methylpropan-2-yl)oxycarbonyl]-1,4,7-triazonan-1-yl]methyl]-4-pyridinyl]ethynyl]phenoxy]propane-1-sulfonic acid?

The InChIKey is KXYNPYSWZDVRCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H57N5O14S2/c1-49(2,3)68-48(57)54-24-22-52(34-40-30-38(32-44(50-40)46(55)64-4)10-8-36-12-16-42(17-13-36)66-26-6-28-69(58,59)60)20-21-53(23-25-54)35-41-31-39(33-45(51-41)47(56)65-5)11-9-37-14-18-43(19-15-37)67-27-7-29-70(61,62)63/h12-19,30-33H,6-7,20-29,34-35H2,1-5H3,(H,58,59,60)(H,61,62,63).

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]-7-[(2-methylpropan-2-yl)oxycarbonyl]-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]-7-[(2-methylpropan-2-yl)oxycarbonyl]-1,4,7-triazonan-1-yl]methyl]-4-pyridinyl]ethynyl]phenoxy]propane-1-sulfonic acid has a molecular weight of 1004.15 g/mol, XLogP of 4.72, 16 rotatable bonds, 2 hydrogen bond donors, and 16 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]-7-[(2-methylpropan-2-yl)oxycarbonyl]-1,4,7-triazonan-1-yl]methyl]-4-pyridinyl]ethynyl]phenoxy]propane-1-sulfonic acid is sourced from PubChem (CID 90296802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).