4-carbamoyl-5-[[2-[[4-[2-[[3-carbamoyl-5-[2-[(3-formamidophenyl)carbamoyl]-3-oxobut-1-enyl]thiophen-2-yl]diazenyl]-5-(diethylamino)anilino]-6-[(3-sulfophenyl)methylsulfanyl]-1,3,5-triazin-2-yl]amino]-4-(diethylamino)phenyl]diazenyl]-2-[2-[(3-carbamoylphenyl)carbamoyl]-3-oxobut-1-enyl]thiophene-3-sulfonic acid

C64H63N17O14S5 — CID 123858053

About 4-carbamoyl-5-[[2-[[4-[2-[[3-carbamoyl-5-[2-[(3-formamidophenyl)carbamoyl]-3-oxobut-1-enyl]thiophen-2-yl]diazenyl]-5-(diethylamino)anilino]-6-[(3-sulfophenyl)methylsulfanyl]-1,3,5-triazin-2-yl]amino]-4-(diethylamino)phenyl]diazenyl]-2-[2-[(3-carbamoylphenyl)carbamoyl]-3-oxobut-1-enyl]thiophene-3-sulfonic acid

4-carbamoyl-5-[[2-[[4-[2-[[3-carbamoyl-5-[2-[(3-formamidophenyl)carbamoyl]-3-oxobut-1-enyl]thiophen-2-yl]diazenyl]-5-(diethylamino)anilino]-6-[(3-sulfophenyl)methylsulfanyl]-1,3,5-triazin-2-yl]amino]-4-(diethylamino)phenyl]diazenyl]-2-[2-[(3-carbamoylphenyl)carbamoyl]-3-oxobut-1-enyl]thiophene-3-sulfonic acid (PubChem CID 123858053) has the molecular formula C64H63N17O14S5 and a molecular weight of 1454.65 g/mol. Its IUPAC name is 4-carbamoyl-5-[[2-[[4-[2-[[3-carbamoyl-5-[2-[(3-formamidophenyl)carbamoyl]-3-oxobut-1-enyl]thiophen-2-yl]diazenyl]-5-(diethylamino)anilino]-6-[(3-sulfophenyl)methylsulfanyl]-1,3,5-triazin-2-yl]amino]-4-(diethylamino)phenyl]diazenyl]-2-[2-[(3-carbamoylphenyl)carbamoyl]-3-oxobut-1-enyl]thiophene-3-sulfonic acid.

Molecular Properties

• Compound Name: 4-carbamoyl-5-[[2-[[4-[2-[[3-carbamoyl-5-[2-[(3-formamidophenyl)carbamoyl]-3-oxobut-1-enyl]thiophen-2-yl]diazenyl]-5-(diethylamino)anilino]-6-[(3-sulfophenyl)methylsulfanyl]-1,3,5-triazin-2-yl]amino]-4-(diethylamino)phenyl]diazenyl]-2-[2-[(3-carbamoylphenyl)carbamoyl]-3-oxobut-1-enyl]thiophene-3-sulfonic acid
• PubChem CID: 123858053
• Molecular Formula: C64H63N17O14S5
• Molecular Weight: 1454.65 g/mol
• Exact Mass: 1453.33
• IUPAC Name: 4-carbamoyl-5-[[2-[[4-[2-[[3-carbamoyl-5-[2-[(3-formamidophenyl)carbamoyl]-3-oxobut-1-enyl]thiophen-2-yl]diazenyl]-5-(diethylamino)anilino]-6-[(3-sulfophenyl)methylsulfanyl]-1,3,5-triazin-2-yl]amino]-4-(diethylamino)phenyl]diazenyl]-2-[2-[(3-carbamoylphenyl)carbamoyl]-3-oxobut-1-enyl]thiophene-3-sulfonic acid
• SMILES: CCN(CC)c1ccc(/N=N\c2sc(C=C(C(C)=O)C(=O)Nc3cccc(NC=O)c3)cc2C(N)=O)c(Nc2nc(Nc3cc(N(CC)CC)ccc3/N=N\c3sc(C=C(C(C)=O)C(=O)Nc4cccc(C(N)=O)c4)c(S(=O)(=O)O)c3C(N)=O)nc(SCc3cccc(S(=O)(=O)O)c3)n2)c1
• InChI: InChI=1S/C64H63N17O14S5/c1-7-80(8-2)41-20-22-48(76-78-60-47(56(66)86)30-43(97-60)29-45(34(5)83)58(88)70-40-18-13-16-38(26-40)68-33-82)50(27-41)71-62-73-63(75-64(74-62)96-32-36-14-11-19-44(24-36)99(90,91)92)72-51-28-42(81(9-3)10-4)21-23-49(51)77-79-61-53(57(67)87)54(100(93,94)95)52(98-61)31-46(35(6)84)59(89)69-39-17-12-15-37(25-39)55(65)85/h11-31,33H,7-10,32H2,1-6H3,(H2,65,85)(H2,66,86)(H2,67,87)(H,68,82)(H,69,89)(H,70,88)(H,90,91,92)(H,93,94,95)(H2,71,72,73,74,75)/b45-29?,46-31?,78-76-,79-77-
• InChIKey: RYAFPWFVCHTOCK-SKBVCNSOSA-N
• XLogP: 10.88
• TPSA: 478.10 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 26
• Rotatable Bonds: 32
• Heavy Atoms: 100
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1454.65
LogP ≤ 5	10.88
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-carbamoyl-5-[[2-[[4-[2-[[3-carbamoyl-5-[2-[(3-formamidophenyl)carbamoyl]-3-oxobut-1-enyl]thiophen-2-yl]diazenyl]-5-(diethylamino)anilino]-6-[(3-sulfophenyl)methylsulfanyl]-1,3,5-triazin-2-yl]amino]-4-(diethylamino)phenyl]diazenyl]-2-[2-[(3-carbamoylphenyl)carbamoyl]-3-oxobut-1-enyl]thiophene-3-sulfonic acid?

The IUPAC name of 4-carbamoyl-5-[[2-[[4-[2-[[3-carbamoyl-5-[2-[(3-formamidophenyl)carbamoyl]-3-oxobut-1-enyl]thiophen-2-yl]diazenyl]-5-(diethylamino)anilino]-6-[(3-sulfophenyl)methylsulfanyl]-1,3,5-triazin-2-yl]amino]-4-(diethylamino)phenyl]diazenyl]-2-[2-[(3-carbamoylphenyl)carbamoyl]-3-oxobut-1-enyl]thiophene-3-sulfonic acid (CID 123858053) is 4-carbamoyl-5-[[2-[[4-[2-[[3-carbamoyl-5-[2-[(3-formamidophenyl)carbamoyl]-3-oxobut-1-enyl]thiophen-2-yl]diazenyl]-5-(diethylamino)anilino]-6-[(3-sulfophenyl)methylsulfanyl]-1,3,5-triazin-2-yl]amino]-4-(diethylamino)phenyl]diazenyl]-2-[2-[(3-carbamoylphenyl)carbamoyl]-3-oxobut-1-enyl]thiophene-3-sulfonic acid.

What is the SMILES notation for 4-carbamoyl-5-[[2-[[4-[2-[[3-carbamoyl-5-[2-[(3-formamidophenyl)carbamoyl]-3-oxobut-1-enyl]thiophen-2-yl]diazenyl]-5-(diethylamino)anilino]-6-[(3-sulfophenyl)methylsulfanyl]-1,3,5-triazin-2-yl]amino]-4-(diethylamino)phenyl]diazenyl]-2-[2-[(3-carbamoylphenyl)carbamoyl]-3-oxobut-1-enyl]thiophene-3-sulfonic acid?

The canonical SMILES for 4-carbamoyl-5-[[2-[[4-[2-[[3-carbamoyl-5-[2-[(3-formamidophenyl)carbamoyl]-3-oxobut-1-enyl]thiophen-2-yl]diazenyl]-5-(diethylamino)anilino]-6-[(3-sulfophenyl)methylsulfanyl]-1,3,5-triazin-2-yl]amino]-4-(diethylamino)phenyl]diazenyl]-2-[2-[(3-carbamoylphenyl)carbamoyl]-3-oxobut-1-enyl]thiophene-3-sulfonic acid is CCN(CC)c1ccc(/N=N\c2sc(C=C(C(C)=O)C(=O)Nc3cccc(NC=O)c3)cc2C(N)=O)c(Nc2nc(Nc3cc(N(CC)CC)ccc3/N=N\c3sc(C=C(C(C)=O)C(=O)Nc4cccc(C(N)=O)c4)c(S(=O)(=O)O)c3C(N)=O)nc(SCc3cccc(S(=O)(=O)O)c3)n2)c1.

What is the InChIKey of 4-carbamoyl-5-[[2-[[4-[2-[[3-carbamoyl-5-[2-[(3-formamidophenyl)carbamoyl]-3-oxobut-1-enyl]thiophen-2-yl]diazenyl]-5-(diethylamino)anilino]-6-[(3-sulfophenyl)methylsulfanyl]-1,3,5-triazin-2-yl]amino]-4-(diethylamino)phenyl]diazenyl]-2-[2-[(3-carbamoylphenyl)carbamoyl]-3-oxobut-1-enyl]thiophene-3-sulfonic acid?

The InChIKey is RYAFPWFVCHTOCK-SKBVCNSOSA-N. The full InChI is InChI=1S/C64H63N17O14S5/c1-7-80(8-2)41-20-22-48(76-78-60-47(56(66)86)30-43(97-60)29-45(34(5)83)58(88)70-40-18-13-16-38(26-40)68-33-82)50(27-41)71-62-73-63(75-64(74-62)96-32-36-14-11-19-44(24-36)99(90,91)92)72-51-28-42(81(9-3)10-4)21-23-49(51)77-79-61-53(57(67)87)54(100(93,94)95)52(98-61)31-46(35(6)84)59(89)69-39-17-12-15-37(25-39)55(65)85/h11-31,33H,7-10,32H2,1-6H3,(H2,65,85)(H2,66,86)(H2,67,87)(H,68,82)(H,69,89)(H,70,88)(H,90,91,92)(H,93,94,95)(H2,71,72,73,74,75)/b45-29?,46-31?,78-76-,79-77-.

What are the key properties of 4-carbamoyl-5-[[2-[[4-[2-[[3-carbamoyl-5-[2-[(3-formamidophenyl)carbamoyl]-3-oxobut-1-enyl]thiophen-2-yl]diazenyl]-5-(diethylamino)anilino]-6-[(3-sulfophenyl)methylsulfanyl]-1,3,5-triazin-2-yl]amino]-4-(diethylamino)phenyl]diazenyl]-2-[2-[(3-carbamoylphenyl)carbamoyl]-3-oxobut-1-enyl]thiophene-3-sulfonic acid?

4-carbamoyl-5-[[2-[[4-[2-[[3-carbamoyl-5-[2-[(3-formamidophenyl)carbamoyl]-3-oxobut-1-enyl]thiophen-2-yl]diazenyl]-5-(diethylamino)anilino]-6-[(3-sulfophenyl)methylsulfanyl]-1,3,5-triazin-2-yl]amino]-4-(diethylamino)phenyl]diazenyl]-2-[2-[(3-carbamoylphenyl)carbamoyl]-3-oxobut-1-enyl]thiophene-3-sulfonic acid has a molecular weight of 1454.65 g/mol, XLogP of 10.88, 32 rotatable bonds, 10 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for 4-carbamoyl-5-[[2-[[4-[2-[[3-carbamoyl-5-[2-[(3-formamidophenyl)carbamoyl]-3-oxobut-1-enyl]thiophen-2-yl]diazenyl]-5-(diethylamino)anilino]-6-[(3-sulfophenyl)methylsulfanyl]-1,3,5-triazin-2-yl]amino]-4-(diethylamino)phenyl]diazenyl]-2-[2-[(3-carbamoylphenyl)carbamoyl]-3-oxobut-1-enyl]thiophene-3-sulfonic acid is sourced from PubChem (CID 123858053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).