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

C39H61N9O14S — CID 162851481

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

[3-[[5-benzyl-2-butan-2-yl-15-[3-(diaminomethylideneamino)propyl]-21-hydroxy-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-8-propan-2-yl-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-2-hydroxy-3-oxopropyl] hydrogen sulfate (PubChem CID 162851481) has the molecular formula C39H61N9O14S and a molecular weight of 912.03 g/mol. Its IUPAC name is [3-[[5-benzyl-2-butan-2-yl-15-[3-(diaminomethylideneamino)propyl]-21-hydroxy-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-8-propan-2-yl-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-[[5-benzyl-2-butan-2-yl-15-[3-(diaminomethylideneamino)propyl]-21-hydroxy-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-8-propan-2-yl-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-2-hydroxy-3-oxopropyl] hydrogen sulfate
• PubChem CID: 162851481
• Molecular Formula: C39H61N9O14S
• Molecular Weight: 912.03 g/mol
• Exact Mass: 911.41
• IUPAC Name: [3-[[5-benzyl-2-butan-2-yl-15-[3-(diaminomethylideneamino)propyl]-21-hydroxy-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-8-propan-2-yl-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-2-hydroxy-3-oxopropyl] hydrogen sulfate
• SMILES: CCC(C)C1C(=O)N(C)C(Cc2ccccc2)C(=O)NC(C(C)C)C(=O)OC(C)C(NC(=O)C(O)COS(=O)(=O)O)C(=O)NC(CCCN=C(N)N)C(=O)NC2CCC(O)N1C2=O
• InChI: InChI=1S/C39H61N9O14S/c1-7-21(4)31-37(56)47(6)26(18-23-12-9-8-10-13-23)33(52)45-29(20(2)3)38(57)62-22(5)30(46-34(53)27(49)19-61-63(58,59)60)35(54)43-24(14-11-17-42-39(40)41)32(51)44-25-15-16-28(50)48(31)36(25)55/h8-10,12-13,20-22,24-31,49-50H,7,11,14-19H2,1-6H3,(H,43,54)(H,44,51)(H,45,52)(H,46,53)(H4,40,41,42)(H,58,59,60)
• InChIKey: JYIHYFZAIPDBTI-UHFFFAOYSA-N
• XLogP: -2.81
• TPSA: 351.78 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 14
• Rotatable Bonds: 14
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	912.03
LogP ≤ 5	-2.81
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-[[5-benzyl-2-butan-2-yl-15-[3-(diaminomethylideneamino)propyl]-21-hydroxy-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-8-propan-2-yl-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-[[5-benzyl-2-butan-2-yl-15-[3-(diaminomethylideneamino)propyl]-21-hydroxy-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-8-propan-2-yl-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-2-hydroxy-3-oxopropyl] hydrogen sulfate (CID 162851481) is [3-[[5-benzyl-2-butan-2-yl-15-[3-(diaminomethylideneamino)propyl]-21-hydroxy-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-8-propan-2-yl-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-[[5-benzyl-2-butan-2-yl-15-[3-(diaminomethylideneamino)propyl]-21-hydroxy-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-8-propan-2-yl-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-[[5-benzyl-2-butan-2-yl-15-[3-(diaminomethylideneamino)propyl]-21-hydroxy-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-8-propan-2-yl-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-2-hydroxy-3-oxopropyl] hydrogen sulfate is CCC(C)C1C(=O)N(C)C(Cc2ccccc2)C(=O)NC(C(C)C)C(=O)OC(C)C(NC(=O)C(O)COS(=O)(=O)O)C(=O)NC(CCCN=C(N)N)C(=O)NC2CCC(O)N1C2=O.

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

The InChIKey is JYIHYFZAIPDBTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H61N9O14S/c1-7-21(4)31-37(56)47(6)26(18-23-12-9-8-10-13-23)33(52)45-29(20(2)3)38(57)62-22(5)30(46-34(53)27(49)19-61-63(58,59)60)35(54)43-24(14-11-17-42-39(40)41)32(51)44-25-15-16-28(50)48(31)36(25)55/h8-10,12-13,20-22,24-31,49-50H,7,11,14-19H2,1-6H3,(H,43,54)(H,44,51)(H,45,52)(H,46,53)(H4,40,41,42)(H,58,59,60).

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

[3-[[5-benzyl-2-butan-2-yl-15-[3-(diaminomethylideneamino)propyl]-21-hydroxy-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-8-propan-2-yl-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 912.03 g/mol, XLogP of -2.81, 14 rotatable bonds, 9 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[[5-benzyl-2-butan-2-yl-15-[3-(diaminomethylideneamino)propyl]-21-hydroxy-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-8-propan-2-yl-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 162851481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).