acetylene;2-[(2R)-2-[(4-aminobenzoyl)amino]-3-oxobutyl]sulfanylethenylphosphonic acid;5-[2-[[4-[[2-[(2R)-2-[[4-[[4-(dimethylamino)phenyl]diazenyl]benzoyl]amino]-3-oxobutyl]sulfanylethenyl-[(4-phenyldiazenylphenyl)methoxy]phosphoryl]amino]benzoyl]amino]ethylamino]naphthalene-1-sulfonic acid

C68H71N11O13P2S3 — CID 159072259

About acetylene;2-[(2R)-2-[(4-aminobenzoyl)amino]-3-oxobutyl]sulfanylethenylphosphonic acid;5-[2-[[4-[[2-[(2R)-2-[[4-[[4-(dimethylamino)phenyl]diazenyl]benzoyl]amino]-3-oxobutyl]sulfanylethenyl-[(4-phenyldiazenylphenyl)methoxy]phosphoryl]amino]benzoyl]amino]ethylamino]naphthalene-1-sulfonic acid

acetylene;2-[(2R)-2-[(4-aminobenzoyl)amino]-3-oxobutyl]sulfanylethenylphosphonic acid;5-[2-[[4-[[2-[(2R)-2-[[4-[[4-(dimethylamino)phenyl]diazenyl]benzoyl]amino]-3-oxobutyl]sulfanylethenyl-[(4-phenyldiazenylphenyl)methoxy]phosphoryl]amino]benzoyl]amino]ethylamino]naphthalene-1-sulfonic acid (PubChem CID 159072259) has the molecular formula C68H71N11O13P2S3 and a molecular weight of 1408.53 g/mol. Its IUPAC name is acetylene;2-[(2R)-2-[(4-aminobenzoyl)amino]-3-oxobutyl]sulfanylethenylphosphonic acid;5-[2-[[4-[[2-[(2R)-2-[[4-[[4-(dimethylamino)phenyl]diazenyl]benzoyl]amino]-3-oxobutyl]sulfanylethenyl-[(4-phenyldiazenylphenyl)methoxy]phosphoryl]amino]benzoyl]amino]ethylamino]naphthalene-1-sulfonic acid.

Molecular Properties

• Compound Name: acetylene;2-[(2R)-2-[(4-aminobenzoyl)amino]-3-oxobutyl]sulfanylethenylphosphonic acid;5-[2-[[4-[[2-[(2R)-2-[[4-[[4-(dimethylamino)phenyl]diazenyl]benzoyl]amino]-3-oxobutyl]sulfanylethenyl-[(4-phenyldiazenylphenyl)methoxy]phosphoryl]amino]benzoyl]amino]ethylamino]naphthalene-1-sulfonic acid
• PubChem CID: 159072259
• Molecular Formula: C68H71N11O13P2S3
• Molecular Weight: 1408.53 g/mol
• Exact Mass: 1407.39
• IUPAC Name: acetylene;2-[(2R)-2-[(4-aminobenzoyl)amino]-3-oxobutyl]sulfanylethenylphosphonic acid;5-[2-[[4-[[2-[(2R)-2-[[4-[[4-(dimethylamino)phenyl]diazenyl]benzoyl]amino]-3-oxobutyl]sulfanylethenyl-[(4-phenyldiazenylphenyl)methoxy]phosphoryl]amino]benzoyl]amino]ethylamino]naphthalene-1-sulfonic acid
• SMILES: C#C.CC(=O)[C@H](CSC=CP(=O)(Nc1ccc(C(=O)NCCNc2cccc3c(S(=O)(=O)O)cccc23)cc1)OCc1ccc(/N=N/c2ccccc2)cc1)NC(=O)c1ccc(/N=N/c2ccc(N(C)C)cc2)cc1.CC(=O)[C@H](CSC=CP(=O)(O)O)NC(=O)c1ccc(N)cc1
• InChI: InChI=1S/C53H52N9O8PS2.C13H17N2O5PS.C2H2/c1-37(63)50(56-53(65)40-17-23-43(24-18-40)59-60-44-27-29-46(30-28-44)62(2)3)36-72-34-33-71(66,70-35-38-15-21-42(22-16-38)58-57-41-9-5-4-6-10-41)61-45-25-19-39(20-26-45)52(64)55-32-31-54-49-13-7-12-48-47(49)11-8-14-51(48)73(67,68)69;1-9(16)12(8-22-7-6-21(18,19)20)15-13(17)10-2-4-11(14)5-3-10;1-2/h4-30,33-34,50,54H,31-32,35-36H2,1-3H3,(H,55,64)(H,56,65)(H,61,66)(H,67,68,69);2-7,12H,8,14H2,1H3,(H,15,17)(H2,18,19,20);1-2H/b34-33?,58-57+,60-59+;;/t50-,71?;12-;/m00./s1
• InChIKey: JZUQBIFISWJPAS-HGXWEVIUSA-N
• XLogP: 13.83
• TPSA: 362.40 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 19
• Rotatable Bonds: 30
• Heavy Atoms: 97
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1408.53
LogP ≤ 5	13.83
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of acetylene;2-[(2R)-2-[(4-aminobenzoyl)amino]-3-oxobutyl]sulfanylethenylphosphonic acid;5-[2-[[4-[[2-[(2R)-2-[[4-[[4-(dimethylamino)phenyl]diazenyl]benzoyl]amino]-3-oxobutyl]sulfanylethenyl-[(4-phenyldiazenylphenyl)methoxy]phosphoryl]amino]benzoyl]amino]ethylamino]naphthalene-1-sulfonic acid?

The IUPAC name of acetylene;2-[(2R)-2-[(4-aminobenzoyl)amino]-3-oxobutyl]sulfanylethenylphosphonic acid;5-[2-[[4-[[2-[(2R)-2-[[4-[[4-(dimethylamino)phenyl]diazenyl]benzoyl]amino]-3-oxobutyl]sulfanylethenyl-[(4-phenyldiazenylphenyl)methoxy]phosphoryl]amino]benzoyl]amino]ethylamino]naphthalene-1-sulfonic acid (CID 159072259) is acetylene;2-[(2R)-2-[(4-aminobenzoyl)amino]-3-oxobutyl]sulfanylethenylphosphonic acid;5-[2-[[4-[[2-[(2R)-2-[[4-[[4-(dimethylamino)phenyl]diazenyl]benzoyl]amino]-3-oxobutyl]sulfanylethenyl-[(4-phenyldiazenylphenyl)methoxy]phosphoryl]amino]benzoyl]amino]ethylamino]naphthalene-1-sulfonic acid.

What is the SMILES notation for acetylene;2-[(2R)-2-[(4-aminobenzoyl)amino]-3-oxobutyl]sulfanylethenylphosphonic acid;5-[2-[[4-[[2-[(2R)-2-[[4-[[4-(dimethylamino)phenyl]diazenyl]benzoyl]amino]-3-oxobutyl]sulfanylethenyl-[(4-phenyldiazenylphenyl)methoxy]phosphoryl]amino]benzoyl]amino]ethylamino]naphthalene-1-sulfonic acid?

The canonical SMILES for acetylene;2-[(2R)-2-[(4-aminobenzoyl)amino]-3-oxobutyl]sulfanylethenylphosphonic acid;5-[2-[[4-[[2-[(2R)-2-[[4-[[4-(dimethylamino)phenyl]diazenyl]benzoyl]amino]-3-oxobutyl]sulfanylethenyl-[(4-phenyldiazenylphenyl)methoxy]phosphoryl]amino]benzoyl]amino]ethylamino]naphthalene-1-sulfonic acid is C#C.CC(=O)[C@H](CSC=CP(=O)(Nc1ccc(C(=O)NCCNc2cccc3c(S(=O)(=O)O)cccc23)cc1)OCc1ccc(/N=N/c2ccccc2)cc1)NC(=O)c1ccc(/N=N/c2ccc(N(C)C)cc2)cc1.CC(=O)[C@H](CSC=CP(=O)(O)O)NC(=O)c1ccc(N)cc1.

What is the InChIKey of acetylene;2-[(2R)-2-[(4-aminobenzoyl)amino]-3-oxobutyl]sulfanylethenylphosphonic acid;5-[2-[[4-[[2-[(2R)-2-[[4-[[4-(dimethylamino)phenyl]diazenyl]benzoyl]amino]-3-oxobutyl]sulfanylethenyl-[(4-phenyldiazenylphenyl)methoxy]phosphoryl]amino]benzoyl]amino]ethylamino]naphthalene-1-sulfonic acid?

The InChIKey is JZUQBIFISWJPAS-HGXWEVIUSA-N. The full InChI is InChI=1S/C53H52N9O8PS2.C13H17N2O5PS.C2H2/c1-37(63)50(56-53(65)40-17-23-43(24-18-40)59-60-44-27-29-46(30-28-44)62(2)3)36-72-34-33-71(66,70-35-38-15-21-42(22-16-38)58-57-41-9-5-4-6-10-41)61-45-25-19-39(20-26-45)52(64)55-32-31-54-49-13-7-12-48-47(49)11-8-14-51(48)73(67,68)69;1-9(16)12(8-22-7-6-21(18,19)20)15-13(17)10-2-4-11(14)5-3-10;1-2/h4-30,33-34,50,54H,31-32,35-36H2,1-3H3,(H,55,64)(H,56,65)(H,61,66)(H,67,68,69);2-7,12H,8,14H2,1H3,(H,15,17)(H2,18,19,20);1-2H/b34-33?,58-57+,60-59+;;/t50-,71?;12-;/m00./s1.

What are the key properties of acetylene;2-[(2R)-2-[(4-aminobenzoyl)amino]-3-oxobutyl]sulfanylethenylphosphonic acid;5-[2-[[4-[[2-[(2R)-2-[[4-[[4-(dimethylamino)phenyl]diazenyl]benzoyl]amino]-3-oxobutyl]sulfanylethenyl-[(4-phenyldiazenylphenyl)methoxy]phosphoryl]amino]benzoyl]amino]ethylamino]naphthalene-1-sulfonic acid?

acetylene;2-[(2R)-2-[(4-aminobenzoyl)amino]-3-oxobutyl]sulfanylethenylphosphonic acid;5-[2-[[4-[[2-[(2R)-2-[[4-[[4-(dimethylamino)phenyl]diazenyl]benzoyl]amino]-3-oxobutyl]sulfanylethenyl-[(4-phenyldiazenylphenyl)methoxy]phosphoryl]amino]benzoyl]amino]ethylamino]naphthalene-1-sulfonic acid has a molecular weight of 1408.53 g/mol, XLogP of 13.83, 30 rotatable bonds, 9 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for acetylene;2-[(2R)-2-[(4-aminobenzoyl)amino]-3-oxobutyl]sulfanylethenylphosphonic acid;5-[2-[[4-[[2-[(2R)-2-[[4-[[4-(dimethylamino)phenyl]diazenyl]benzoyl]amino]-3-oxobutyl]sulfanylethenyl-[(4-phenyldiazenylphenyl)methoxy]phosphoryl]amino]benzoyl]amino]ethylamino]naphthalene-1-sulfonic acid is sourced from PubChem (CID 159072259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).