3-[[4-[[5-[(16-benzoyl-14-methyl-8,15-dioxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl)amino]-2-sulfophenyl]methyl]-6-[2-[[4-(2-formyloxyethylsulfanyl)-6-[3-[[14-methyl-8,15-dioxo-16-(3-sulfobenzoyl)-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl]amino]-4-sulfoanilino]-1,3,5-triazin-2-yl]amino]ethylamino]-1,3,5-triazin-2-yl]sulfanyl]propanoic acid

C75H57N13O19S5 — CID 162214384

About 3-[[4-[[5-[(16-benzoyl-14-methyl-8,15-dioxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl)amino]-2-sulfophenyl]methyl]-6-[2-[[4-(2-formyloxyethylsulfanyl)-6-[3-[[14-methyl-8,15-dioxo-16-(3-sulfobenzoyl)-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl]amino]-4-sulfoanilino]-1,3,5-triazin-2-yl]amino]ethylamino]-1,3,5-triazin-2-yl]sulfanyl]propanoic acid

3-[[4-[[5-[(16-benzoyl-14-methyl-8,15-dioxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl)amino]-2-sulfophenyl]methyl]-6-[2-[[4-(2-formyloxyethylsulfanyl)-6-[3-[[14-methyl-8,15-dioxo-16-(3-sulfobenzoyl)-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl]amino]-4-sulfoanilino]-1,3,5-triazin-2-yl]amino]ethylamino]-1,3,5-triazin-2-yl]sulfanyl]propanoic acid (PubChem CID 162214384) has the molecular formula C75H57N13O19S5 and a molecular weight of 1604.69 g/mol. Its IUPAC name is 3-[[4-[[5-[(16-benzoyl-14-methyl-8,15-dioxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl)amino]-2-sulfophenyl]methyl]-6-[2-[[4-(2-formyloxyethylsulfanyl)-6-[3-[[14-methyl-8,15-dioxo-16-(3-sulfobenzoyl)-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl]amino]-4-sulfoanilino]-1,3,5-triazin-2-yl]amino]ethylamino]-1,3,5-triazin-2-yl]sulfanyl]propanoic acid.

Molecular Properties

• Compound Name: 3-[[4-[[5-[(16-benzoyl-14-methyl-8,15-dioxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl)amino]-2-sulfophenyl]methyl]-6-[2-[[4-(2-formyloxyethylsulfanyl)-6-[3-[[14-methyl-8,15-dioxo-16-(3-sulfobenzoyl)-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl]amino]-4-sulfoanilino]-1,3,5-triazin-2-yl]amino]ethylamino]-1,3,5-triazin-2-yl]sulfanyl]propanoic acid
• PubChem CID: 162214384
• Molecular Formula: C75H57N13O19S5
• Molecular Weight: 1604.69 g/mol
• Exact Mass: 1603.25
• IUPAC Name: 3-[[4-[[5-[(16-benzoyl-14-methyl-8,15-dioxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl)amino]-2-sulfophenyl]methyl]-6-[2-[[4-(2-formyloxyethylsulfanyl)-6-[3-[[14-methyl-8,15-dioxo-16-(3-sulfobenzoyl)-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl]amino]-4-sulfoanilino]-1,3,5-triazin-2-yl]amino]ethylamino]-1,3,5-triazin-2-yl]sulfanyl]propanoic acid
• SMILES: Cn1c(=O)c(C(=O)c2ccccc2)c2c3c(c(Nc4ccc(S(=O)(=O)O)c(Cc5nc(NCCNc6nc(Nc7ccc(S(=O)(=O)O)c(Nc8ccc9c%10c8C(=O)c8ccccc8-c%10c(C(=O)c8cccc(S(=O)(=O)O)c8)c(=O)n9C)c7)nc(SCCOC=O)n6)nc(SCCC(=O)O)n5)c4)ccc31)C(=O)c1ccccc1-2
• InChI: InChI=1S/C75H57N13O19S5/c1-87-51-23-21-48(59-61(51)57(44-15-6-8-17-46(44)67(59)94)63(69(87)96)65(92)38-11-4-3-5-12-38)78-41-19-25-53(111(101,102)103)40(33-41)35-55-81-71(84-74(82-55)108-31-27-56(90)91)76-28-29-77-72-83-73(86-75(85-72)109-32-30-107-37-89)79-42-20-26-54(112(104,105)106)50(36-42)80-49-22-24-52-62-58(45-16-7-9-18-47(45)68(95)60(49)62)64(70(97)88(52)2)66(93)39-13-10-14-43(34-39)110(98,99)100/h3-26,33-34,36-37,78,80H,27-32,35H2,1-2H3,(H,90,91)(H,98,99,100)(H,101,102,103)(H,104,105,106)(H,76,81,82,84)(H2,77,79,83,85,86)
• InChIKey: KPCGMIGHUNHLIB-UHFFFAOYSA-N
• XLogP: 9.56
• TPSA: 476.48 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 30
• Rotatable Bonds: 29
• Heavy Atoms: 112
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1604.69
LogP ≤ 5	9.56
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[[5-[(16-benzoyl-14-methyl-8,15-dioxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl)amino]-2-sulfophenyl]methyl]-6-[2-[[4-(2-formyloxyethylsulfanyl)-6-[3-[[14-methyl-8,15-dioxo-16-(3-sulfobenzoyl)-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl]amino]-4-sulfoanilino]-1,3,5-triazin-2-yl]amino]ethylamino]-1,3,5-triazin-2-yl]sulfanyl]propanoic acid?

The IUPAC name of 3-[[4-[[5-[(16-benzoyl-14-methyl-8,15-dioxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl)amino]-2-sulfophenyl]methyl]-6-[2-[[4-(2-formyloxyethylsulfanyl)-6-[3-[[14-methyl-8,15-dioxo-16-(3-sulfobenzoyl)-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl]amino]-4-sulfoanilino]-1,3,5-triazin-2-yl]amino]ethylamino]-1,3,5-triazin-2-yl]sulfanyl]propanoic acid (CID 162214384) is 3-[[4-[[5-[(16-benzoyl-14-methyl-8,15-dioxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl)amino]-2-sulfophenyl]methyl]-6-[2-[[4-(2-formyloxyethylsulfanyl)-6-[3-[[14-methyl-8,15-dioxo-16-(3-sulfobenzoyl)-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl]amino]-4-sulfoanilino]-1,3,5-triazin-2-yl]amino]ethylamino]-1,3,5-triazin-2-yl]sulfanyl]propanoic acid.

What is the SMILES notation for 3-[[4-[[5-[(16-benzoyl-14-methyl-8,15-dioxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl)amino]-2-sulfophenyl]methyl]-6-[2-[[4-(2-formyloxyethylsulfanyl)-6-[3-[[14-methyl-8,15-dioxo-16-(3-sulfobenzoyl)-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl]amino]-4-sulfoanilino]-1,3,5-triazin-2-yl]amino]ethylamino]-1,3,5-triazin-2-yl]sulfanyl]propanoic acid?

The canonical SMILES for 3-[[4-[[5-[(16-benzoyl-14-methyl-8,15-dioxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl)amino]-2-sulfophenyl]methyl]-6-[2-[[4-(2-formyloxyethylsulfanyl)-6-[3-[[14-methyl-8,15-dioxo-16-(3-sulfobenzoyl)-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl]amino]-4-sulfoanilino]-1,3,5-triazin-2-yl]amino]ethylamino]-1,3,5-triazin-2-yl]sulfanyl]propanoic acid is Cn1c(=O)c(C(=O)c2ccccc2)c2c3c(c(Nc4ccc(S(=O)(=O)O)c(Cc5nc(NCCNc6nc(Nc7ccc(S(=O)(=O)O)c(Nc8ccc9c%10c8C(=O)c8ccccc8-c%10c(C(=O)c8cccc(S(=O)(=O)O)c8)c(=O)n9C)c7)nc(SCCOC=O)n6)nc(SCCC(=O)O)n5)c4)ccc31)C(=O)c1ccccc1-2.

What is the InChIKey of 3-[[4-[[5-[(16-benzoyl-14-methyl-8,15-dioxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl)amino]-2-sulfophenyl]methyl]-6-[2-[[4-(2-formyloxyethylsulfanyl)-6-[3-[[14-methyl-8,15-dioxo-16-(3-sulfobenzoyl)-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl]amino]-4-sulfoanilino]-1,3,5-triazin-2-yl]amino]ethylamino]-1,3,5-triazin-2-yl]sulfanyl]propanoic acid?

The InChIKey is KPCGMIGHUNHLIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C75H57N13O19S5/c1-87-51-23-21-48(59-61(51)57(44-15-6-8-17-46(44)67(59)94)63(69(87)96)65(92)38-11-4-3-5-12-38)78-41-19-25-53(111(101,102)103)40(33-41)35-55-81-71(84-74(82-55)108-31-27-56(90)91)76-28-29-77-72-83-73(86-75(85-72)109-32-30-107-37-89)79-42-20-26-54(112(104,105)106)50(36-42)80-49-22-24-52-62-58(45-16-7-9-18-47(45)68(95)60(49)62)64(70(97)88(52)2)66(93)39-13-10-14-43(34-39)110(98,99)100/h3-26,33-34,36-37,78,80H,27-32,35H2,1-2H3,(H,90,91)(H,98,99,100)(H,101,102,103)(H,104,105,106)(H,76,81,82,84)(H2,77,79,83,85,86).

What are the key properties of 3-[[4-[[5-[(16-benzoyl-14-methyl-8,15-dioxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl)amino]-2-sulfophenyl]methyl]-6-[2-[[4-(2-formyloxyethylsulfanyl)-6-[3-[[14-methyl-8,15-dioxo-16-(3-sulfobenzoyl)-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl]amino]-4-sulfoanilino]-1,3,5-triazin-2-yl]amino]ethylamino]-1,3,5-triazin-2-yl]sulfanyl]propanoic acid?

3-[[4-[[5-[(16-benzoyl-14-methyl-8,15-dioxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl)amino]-2-sulfophenyl]methyl]-6-[2-[[4-(2-formyloxyethylsulfanyl)-6-[3-[[14-methyl-8,15-dioxo-16-(3-sulfobenzoyl)-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl]amino]-4-sulfoanilino]-1,3,5-triazin-2-yl]amino]ethylamino]-1,3,5-triazin-2-yl]sulfanyl]propanoic acid has a molecular weight of 1604.69 g/mol, XLogP of 9.56, 29 rotatable bonds, 9 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[[5-[(16-benzoyl-14-methyl-8,15-dioxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl)amino]-2-sulfophenyl]methyl]-6-[2-[[4-(2-formyloxyethylsulfanyl)-6-[3-[[14-methyl-8,15-dioxo-16-(3-sulfobenzoyl)-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl]amino]-4-sulfoanilino]-1,3,5-triazin-2-yl]amino]ethylamino]-1,3,5-triazin-2-yl]sulfanyl]propanoic acid is sourced from PubChem (CID 162214384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).