[3-[[2,5-dibenzyl-8-butan-2-yl-15-[3-(diaminomethylideneamino)propyl]-21-hydroxy-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-2-hydroxy-3-oxopropyl] hydrogen sulfate

C43H61N9O14S — CID 146683917

About [3-[[2,5-dibenzyl-8-butan-2-yl-15-[3-(diaminomethylideneamino)propyl]-21-hydroxy-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-2-hydroxy-3-oxopropyl] hydrogen sulfate

[3-[[2,5-dibenzyl-8-butan-2-yl-15-[3-(diaminomethylideneamino)propyl]-21-hydroxy-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-2-hydroxy-3-oxopropyl] hydrogen sulfate (PubChem CID 146683917) has the molecular formula C43H61N9O14S and a molecular weight of 960.08 g/mol. Its IUPAC name is [3-[[2,5-dibenzyl-8-butan-2-yl-15-[3-(diaminomethylideneamino)propyl]-21-hydroxy-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-2-hydroxy-3-oxopropyl] hydrogen sulfate.

Molecular Properties

• Compound Name: [3-[[2,5-dibenzyl-8-butan-2-yl-15-[3-(diaminomethylideneamino)propyl]-21-hydroxy-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-2-hydroxy-3-oxopropyl] hydrogen sulfate
• PubChem CID: 146683917
• Molecular Formula: C43H61N9O14S
• Molecular Weight: 960.08 g/mol
• Exact Mass: 959.41
• IUPAC Name: [3-[[2,5-dibenzyl-8-butan-2-yl-15-[3-(diaminomethylideneamino)propyl]-21-hydroxy-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-2-hydroxy-3-oxopropyl] hydrogen sulfate
• SMILES: CCC(C)C1NC(=O)C(Cc2ccccc2)N(C)C(=O)C(Cc2ccccc2)N2C(=O)C(CCC2O)NC(=O)C(CCCN=C(N)N)NC(=O)C(NC(=O)C(O)COS(=O)(=O)O)C(C)OC1=O
• InChI: InChI=1S/C43H61N9O14S/c1-5-24(2)34-42(61)66-25(3)35(50-38(57)32(53)23-65-67(62,63)64)39(58)47-28(17-12-20-46-43(44)45)36(55)48-29-18-19-33(54)52(40(29)59)31(22-27-15-10-7-11-16-27)41(60)51(4)30(37(56)49-34)21-26-13-8-6-9-14-26/h6-11,13-16,24-25,28-35,53-54H,5,12,17-23H2,1-4H3,(H,47,58)(H,48,55)(H,49,56)(H,50,57)(H4,44,45,46)(H,62,63,64)
• InChIKey: JAQFKPSIKFQVIW-UHFFFAOYSA-N
• XLogP: -2.23
• TPSA: 351.78 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 14
• Rotatable Bonds: 15
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	960.08
LogP ≤ 5	-2.23
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-[[2,5-dibenzyl-8-butan-2-yl-15-[3-(diaminomethylideneamino)propyl]-21-hydroxy-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-2-hydroxy-3-oxopropyl] hydrogen sulfate?

The IUPAC name of [3-[[2,5-dibenzyl-8-butan-2-yl-15-[3-(diaminomethylideneamino)propyl]-21-hydroxy-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-2-hydroxy-3-oxopropyl] hydrogen sulfate (CID 146683917) is [3-[[2,5-dibenzyl-8-butan-2-yl-15-[3-(diaminomethylideneamino)propyl]-21-hydroxy-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-2-hydroxy-3-oxopropyl] hydrogen sulfate.

What is the SMILES notation for [3-[[2,5-dibenzyl-8-butan-2-yl-15-[3-(diaminomethylideneamino)propyl]-21-hydroxy-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-2-hydroxy-3-oxopropyl] hydrogen sulfate?

The canonical SMILES for [3-[[2,5-dibenzyl-8-butan-2-yl-15-[3-(diaminomethylideneamino)propyl]-21-hydroxy-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-2-hydroxy-3-oxopropyl] hydrogen sulfate is CCC(C)C1NC(=O)C(Cc2ccccc2)N(C)C(=O)C(Cc2ccccc2)N2C(=O)C(CCC2O)NC(=O)C(CCCN=C(N)N)NC(=O)C(NC(=O)C(O)COS(=O)(=O)O)C(C)OC1=O.

What is the InChIKey of [3-[[2,5-dibenzyl-8-butan-2-yl-15-[3-(diaminomethylideneamino)propyl]-21-hydroxy-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-2-hydroxy-3-oxopropyl] hydrogen sulfate?

The InChIKey is JAQFKPSIKFQVIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H61N9O14S/c1-5-24(2)34-42(61)66-25(3)35(50-38(57)32(53)23-65-67(62,63)64)39(58)47-28(17-12-20-46-43(44)45)36(55)48-29-18-19-33(54)52(40(29)59)31(22-27-15-10-7-11-16-27)41(60)51(4)30(37(56)49-34)21-26-13-8-6-9-14-26/h6-11,13-16,24-25,28-35,53-54H,5,12,17-23H2,1-4H3,(H,47,58)(H,48,55)(H,49,56)(H,50,57)(H4,44,45,46)(H,62,63,64).

What are the key properties of [3-[[2,5-dibenzyl-8-butan-2-yl-15-[3-(diaminomethylideneamino)propyl]-21-hydroxy-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-2-hydroxy-3-oxopropyl] hydrogen sulfate?

[3-[[2,5-dibenzyl-8-butan-2-yl-15-[3-(diaminomethylideneamino)propyl]-21-hydroxy-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-2-hydroxy-3-oxopropyl] hydrogen sulfate has a molecular weight of 960.08 g/mol, XLogP of -2.23, 15 rotatable bonds, 9 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[[2,5-dibenzyl-8-butan-2-yl-15-[3-(diaminomethylideneamino)propyl]-21-hydroxy-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-2-hydroxy-3-oxopropyl] hydrogen sulfate is sourced from PubChem (CID 146683917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).