3-[2-[5-[[5-oxo-1-[(E)-prop-1-enyl]-7,8-dihydro-6H-naphthalen-2-yl]oxy]pentoxy]-6-[4-oxo-4-[3-[[6-[(2E)-2-[(2-sulfophenyl)methylidene]hydrazinyl]pyridine-3-carbonyl]amino]propylamino]butoxy]phenyl]propanoic acid

C47H55N5O11S — CID 10129700

About 3-[2-[5-[[5-oxo-1-[(E)-prop-1-enyl]-7,8-dihydro-6H-naphthalen-2-yl]oxy]pentoxy]-6-[4-oxo-4-[3-[[6-[(2E)-2-[(2-sulfophenyl)methylidene]hydrazinyl]pyridine-3-carbonyl]amino]propylamino]butoxy]phenyl]propanoic acid

3-[2-[5-[[5-oxo-1-[(E)-prop-1-enyl]-7,8-dihydro-6H-naphthalen-2-yl]oxy]pentoxy]-6-[4-oxo-4-[3-[[6-[(2E)-2-[(2-sulfophenyl)methylidene]hydrazinyl]pyridine-3-carbonyl]amino]propylamino]butoxy]phenyl]propanoic acid (PubChem CID 10129700) has the molecular formula C47H55N5O11S and a molecular weight of 898.05 g/mol. Its IUPAC name is 3-[2-[5-[[5-oxo-1-[(E)-prop-1-enyl]-7,8-dihydro-6H-naphthalen-2-yl]oxy]pentoxy]-6-[4-oxo-4-[3-[[6-[(2E)-2-[(2-sulfophenyl)methylidene]hydrazinyl]pyridine-3-carbonyl]amino]propylamino]butoxy]phenyl]propanoic acid.

Molecular Properties

• Compound Name: 3-[2-[5-[[5-oxo-1-[(E)-prop-1-enyl]-7,8-dihydro-6H-naphthalen-2-yl]oxy]pentoxy]-6-[4-oxo-4-[3-[[6-[(2E)-2-[(2-sulfophenyl)methylidene]hydrazinyl]pyridine-3-carbonyl]amino]propylamino]butoxy]phenyl]propanoic acid
• PubChem CID: 10129700
• Molecular Formula: C47H55N5O11S
• Molecular Weight: 898.05 g/mol
• Exact Mass: 897.36
• IUPAC Name: 3-[2-[5-[[5-oxo-1-[(E)-prop-1-enyl]-7,8-dihydro-6H-naphthalen-2-yl]oxy]pentoxy]-6-[4-oxo-4-[3-[[6-[(2E)-2-[(2-sulfophenyl)methylidene]hydrazinyl]pyridine-3-carbonyl]amino]propylamino]butoxy]phenyl]propanoic acid
• SMILES: C/C=C/c1c(OCCCCCOc2cccc(OCCCC(=O)NCCCNC(=O)c3ccc(N/N=C/c4ccccc4S(=O)(=O)O)nc3)c2CCC(=O)O)ccc2c1CCCC2=O
• InChI: InChI=1S/C47H55N5O11S/c1-2-12-37-35-14-8-15-39(53)36(35)21-23-42(37)62-29-7-3-6-28-61-40-16-9-17-41(38(40)22-25-46(55)56)63-30-10-19-45(54)48-26-11-27-49-47(57)34-20-24-44(50-31-34)52-51-32-33-13-4-5-18-43(33)64(58,59)60/h2,4-5,9,12-13,16-18,20-21,23-24,31-32H,3,6-8,10-11,14-15,19,22,25-30H2,1H3,(H,48,54)(H,49,57)(H,50,52)(H,55,56)(H,58,59,60)/b12-2+,51-32+
• InChIKey: VSDSRRQSCKVHMY-HLWMJGCUSA-N
• XLogP: 7.07
• TPSA: 231.91 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 26
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	898.05
LogP ≤ 5	7.07
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[2-[5-[[5-oxo-1-[(E)-prop-1-enyl]-7,8-dihydro-6H-naphthalen-2-yl]oxy]pentoxy]-6-[4-oxo-4-[3-[[6-[(2E)-2-[(2-sulfophenyl)methylidene]hydrazinyl]pyridine-3-carbonyl]amino]propylamino]butoxy]phenyl]propanoic acid?

The IUPAC name of 3-[2-[5-[[5-oxo-1-[(E)-prop-1-enyl]-7,8-dihydro-6H-naphthalen-2-yl]oxy]pentoxy]-6-[4-oxo-4-[3-[[6-[(2E)-2-[(2-sulfophenyl)methylidene]hydrazinyl]pyridine-3-carbonyl]amino]propylamino]butoxy]phenyl]propanoic acid (CID 10129700) is 3-[2-[5-[[5-oxo-1-[(E)-prop-1-enyl]-7,8-dihydro-6H-naphthalen-2-yl]oxy]pentoxy]-6-[4-oxo-4-[3-[[6-[(2E)-2-[(2-sulfophenyl)methylidene]hydrazinyl]pyridine-3-carbonyl]amino]propylamino]butoxy]phenyl]propanoic acid.

What is the SMILES notation for 3-[2-[5-[[5-oxo-1-[(E)-prop-1-enyl]-7,8-dihydro-6H-naphthalen-2-yl]oxy]pentoxy]-6-[4-oxo-4-[3-[[6-[(2E)-2-[(2-sulfophenyl)methylidene]hydrazinyl]pyridine-3-carbonyl]amino]propylamino]butoxy]phenyl]propanoic acid?

The canonical SMILES for 3-[2-[5-[[5-oxo-1-[(E)-prop-1-enyl]-7,8-dihydro-6H-naphthalen-2-yl]oxy]pentoxy]-6-[4-oxo-4-[3-[[6-[(2E)-2-[(2-sulfophenyl)methylidene]hydrazinyl]pyridine-3-carbonyl]amino]propylamino]butoxy]phenyl]propanoic acid is C/C=C/c1c(OCCCCCOc2cccc(OCCCC(=O)NCCCNC(=O)c3ccc(N/N=C/c4ccccc4S(=O)(=O)O)nc3)c2CCC(=O)O)ccc2c1CCCC2=O.

What is the InChIKey of 3-[2-[5-[[5-oxo-1-[(E)-prop-1-enyl]-7,8-dihydro-6H-naphthalen-2-yl]oxy]pentoxy]-6-[4-oxo-4-[3-[[6-[(2E)-2-[(2-sulfophenyl)methylidene]hydrazinyl]pyridine-3-carbonyl]amino]propylamino]butoxy]phenyl]propanoic acid?

The InChIKey is VSDSRRQSCKVHMY-HLWMJGCUSA-N. The full InChI is InChI=1S/C47H55N5O11S/c1-2-12-37-35-14-8-15-39(53)36(35)21-23-42(37)62-29-7-3-6-28-61-40-16-9-17-41(38(40)22-25-46(55)56)63-30-10-19-45(54)48-26-11-27-49-47(57)34-20-24-44(50-31-34)52-51-32-33-13-4-5-18-43(33)64(58,59)60/h2,4-5,9,12-13,16-18,20-21,23-24,31-32H,3,6-8,10-11,14-15,19,22,25-30H2,1H3,(H,48,54)(H,49,57)(H,50,52)(H,55,56)(H,58,59,60)/b12-2+,51-32+.

What are the key properties of 3-[2-[5-[[5-oxo-1-[(E)-prop-1-enyl]-7,8-dihydro-6H-naphthalen-2-yl]oxy]pentoxy]-6-[4-oxo-4-[3-[[6-[(2E)-2-[(2-sulfophenyl)methylidene]hydrazinyl]pyridine-3-carbonyl]amino]propylamino]butoxy]phenyl]propanoic acid?

3-[2-[5-[[5-oxo-1-[(E)-prop-1-enyl]-7,8-dihydro-6H-naphthalen-2-yl]oxy]pentoxy]-6-[4-oxo-4-[3-[[6-[(2E)-2-[(2-sulfophenyl)methylidene]hydrazinyl]pyridine-3-carbonyl]amino]propylamino]butoxy]phenyl]propanoic acid has a molecular weight of 898.05 g/mol, XLogP of 7.07, 26 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[5-[[5-oxo-1-[(E)-prop-1-enyl]-7,8-dihydro-6H-naphthalen-2-yl]oxy]pentoxy]-6-[4-oxo-4-[3-[[6-[(2E)-2-[(2-sulfophenyl)methylidene]hydrazinyl]pyridine-3-carbonyl]amino]propylamino]butoxy]phenyl]propanoic acid is sourced from PubChem (CID 10129700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).