6-[[3-[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]-2-oxopropyl]amino]hexanoic acid

C39H35N3O9S — CID 58132090

About 6-[[3-[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]-2-oxopropyl]amino]hexanoic acid

6-[[3-[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]-2-oxopropyl]amino]hexanoic acid (PubChem CID 58132090) has the molecular formula C39H35N3O9S and a molecular weight of 721.79 g/mol. Its IUPAC name is 6-[[3-[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]-2-oxopropyl]amino]hexanoic acid.

Molecular Properties

• Compound Name: 6-[[3-[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]-2-oxopropyl]amino]hexanoic acid
• PubChem CID: 58132090
• Molecular Formula: C39H35N3O9S
• Molecular Weight: 721.79 g/mol
• Exact Mass: 721.21
• IUPAC Name: 6-[[3-[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]-2-oxopropyl]amino]hexanoic acid
• SMILES: Cn1c(=O)c(C(=O)c2ccccc2)c2c3c(c(Nc4ccc(S(=O)(=O)O)c(CC(=O)CNCCCCCC(=O)O)c4)ccc31)C(=O)c1ccccc1-2
• InChI: InChI=1S/C39H35N3O9S/c1-42-30-17-16-29(41-25-15-18-31(52(49,50)51)24(20-25)21-26(43)22-40-19-9-3-6-14-32(44)45)34-35(30)33(27-12-7-8-13-28(27)38(34)47)36(39(42)48)37(46)23-10-4-2-5-11-23/h2,4-5,7-8,10-13,15-18,20,40-41H,3,6,9,14,19,21-22H2,1H3,(H,44,45)(H,49,50,51)
• InChIKey: HRSVULNZAWKFGJ-UHFFFAOYSA-N
• XLogP: 5.32
• TPSA: 188.94 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	721.79
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anthranil_one_A(38)', '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 6-[[3-[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]-2-oxopropyl]amino]hexanoic acid?

The IUPAC name of 6-[[3-[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]-2-oxopropyl]amino]hexanoic acid (CID 58132090) is 6-[[3-[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]-2-oxopropyl]amino]hexanoic acid.

What is the SMILES notation for 6-[[3-[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]-2-oxopropyl]amino]hexanoic acid?

The canonical SMILES for 6-[[3-[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]-2-oxopropyl]amino]hexanoic acid is Cn1c(=O)c(C(=O)c2ccccc2)c2c3c(c(Nc4ccc(S(=O)(=O)O)c(CC(=O)CNCCCCCC(=O)O)c4)ccc31)C(=O)c1ccccc1-2.

What is the InChIKey of 6-[[3-[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]-2-oxopropyl]amino]hexanoic acid?

The InChIKey is HRSVULNZAWKFGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H35N3O9S/c1-42-30-17-16-29(41-25-15-18-31(52(49,50)51)24(20-25)21-26(43)22-40-19-9-3-6-14-32(44)45)34-35(30)33(27-12-7-8-13-28(27)38(34)47)36(39(42)48)37(46)23-10-4-2-5-11-23/h2,4-5,7-8,10-13,15-18,20,40-41H,3,6,9,14,19,21-22H2,1H3,(H,44,45)(H,49,50,51).

What are the key properties of 6-[[3-[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]-2-oxopropyl]amino]hexanoic acid?

6-[[3-[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]-2-oxopropyl]amino]hexanoic acid has a molecular weight of 721.79 g/mol, XLogP of 5.32, 15 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[3-[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]-2-oxopropyl]amino]hexanoic acid is sourced from PubChem (CID 58132090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).