N-[12-benzyl-16-[3-(diaminomethylideneamino)propyl]-9-[(4-hydroxyphenyl)methyl]-2,6,11,14,15,18-hexaoxo-1,5,10,13,17-pentazabicyclo[17.3.0]docos-7-en-3-yl]acetamide

C37H47N9O8 — CID 72738907

About N-[12-benzyl-16-[3-(diaminomethylideneamino)propyl]-9-[(4-hydroxyphenyl)methyl]-2,6,11,14,15,18-hexaoxo-1,5,10,13,17-pentazabicyclo[17.3.0]docos-7-en-3-yl]acetamide

N-[12-benzyl-16-[3-(diaminomethylideneamino)propyl]-9-[(4-hydroxyphenyl)methyl]-2,6,11,14,15,18-hexaoxo-1,5,10,13,17-pentazabicyclo[17.3.0]docos-7-en-3-yl]acetamide (PubChem CID 72738907) has the molecular formula C37H47N9O8 and a molecular weight of 745.84 g/mol. Its IUPAC name is N-[12-benzyl-16-[3-(diaminomethylideneamino)propyl]-9-[(4-hydroxyphenyl)methyl]-2,6,11,14,15,18-hexaoxo-1,5,10,13,17-pentazabicyclo[17.3.0]docos-7-en-3-yl]acetamide.

Molecular Properties

• Compound Name: N-[12-benzyl-16-[3-(diaminomethylideneamino)propyl]-9-[(4-hydroxyphenyl)methyl]-2,6,11,14,15,18-hexaoxo-1,5,10,13,17-pentazabicyclo[17.3.0]docos-7-en-3-yl]acetamide
• PubChem CID: 72738907
• Molecular Formula: C37H47N9O8
• Molecular Weight: 745.84 g/mol
• Exact Mass: 745.35
• IUPAC Name: N-[12-benzyl-16-[3-(diaminomethylideneamino)propyl]-9-[(4-hydroxyphenyl)methyl]-2,6,11,14,15,18-hexaoxo-1,5,10,13,17-pentazabicyclo[17.3.0]docos-7-en-3-yl]acetamide
• SMILES: CC(=O)NC1CNC(=O)C=CC(Cc2ccc(O)cc2)NC(=O)C(Cc2ccccc2)NC(=O)C(=O)C(CCCN=C(N)N)NC(=O)C2CCCN2C1=O
• InChI: InChI=1S/C37H47N9O8/c1-22(47)42-29-21-41-31(49)16-13-25(19-24-11-14-26(48)15-12-24)43-33(51)28(20-23-7-3-2-4-8-23)45-35(53)32(50)27(9-5-17-40-37(38)39)44-34(52)30-10-6-18-46(30)36(29)54/h2-4,7-8,11-16,25,27-30,48H,5-6,9-10,17-21H2,1H3,(H,41,49)(H,42,47)(H,43,51)(H,44,52)(H,45,53)(H4,38,39,40)
• InChIKey: KVILZKPCTDRTNA-UHFFFAOYSA-N
• XLogP: -1.56
• TPSA: 267.51 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	745.84
LogP ≤ 5	-1.56
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[12-benzyl-16-[3-(diaminomethylideneamino)propyl]-9-[(4-hydroxyphenyl)methyl]-2,6,11,14,15,18-hexaoxo-1,5,10,13,17-pentazabicyclo[17.3.0]docos-7-en-3-yl]acetamide?

The IUPAC name of N-[12-benzyl-16-[3-(diaminomethylideneamino)propyl]-9-[(4-hydroxyphenyl)methyl]-2,6,11,14,15,18-hexaoxo-1,5,10,13,17-pentazabicyclo[17.3.0]docos-7-en-3-yl]acetamide (CID 72738907) is N-[12-benzyl-16-[3-(diaminomethylideneamino)propyl]-9-[(4-hydroxyphenyl)methyl]-2,6,11,14,15,18-hexaoxo-1,5,10,13,17-pentazabicyclo[17.3.0]docos-7-en-3-yl]acetamide.

What is the SMILES notation for N-[12-benzyl-16-[3-(diaminomethylideneamino)propyl]-9-[(4-hydroxyphenyl)methyl]-2,6,11,14,15,18-hexaoxo-1,5,10,13,17-pentazabicyclo[17.3.0]docos-7-en-3-yl]acetamide?

The canonical SMILES for N-[12-benzyl-16-[3-(diaminomethylideneamino)propyl]-9-[(4-hydroxyphenyl)methyl]-2,6,11,14,15,18-hexaoxo-1,5,10,13,17-pentazabicyclo[17.3.0]docos-7-en-3-yl]acetamide is CC(=O)NC1CNC(=O)C=CC(Cc2ccc(O)cc2)NC(=O)C(Cc2ccccc2)NC(=O)C(=O)C(CCCN=C(N)N)NC(=O)C2CCCN2C1=O.

What is the InChIKey of N-[12-benzyl-16-[3-(diaminomethylideneamino)propyl]-9-[(4-hydroxyphenyl)methyl]-2,6,11,14,15,18-hexaoxo-1,5,10,13,17-pentazabicyclo[17.3.0]docos-7-en-3-yl]acetamide?

The InChIKey is KVILZKPCTDRTNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H47N9O8/c1-22(47)42-29-21-41-31(49)16-13-25(19-24-11-14-26(48)15-12-24)43-33(51)28(20-23-7-3-2-4-8-23)45-35(53)32(50)27(9-5-17-40-37(38)39)44-34(52)30-10-6-18-46(30)36(29)54/h2-4,7-8,11-16,25,27-30,48H,5-6,9-10,17-21H2,1H3,(H,41,49)(H,42,47)(H,43,51)(H,44,52)(H,45,53)(H4,38,39,40).

What are the key properties of N-[12-benzyl-16-[3-(diaminomethylideneamino)propyl]-9-[(4-hydroxyphenyl)methyl]-2,6,11,14,15,18-hexaoxo-1,5,10,13,17-pentazabicyclo[17.3.0]docos-7-en-3-yl]acetamide?

N-[12-benzyl-16-[3-(diaminomethylideneamino)propyl]-9-[(4-hydroxyphenyl)methyl]-2,6,11,14,15,18-hexaoxo-1,5,10,13,17-pentazabicyclo[17.3.0]docos-7-en-3-yl]acetamide has a molecular weight of 745.84 g/mol, XLogP of -1.56, 9 rotatable bonds, 8 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[12-benzyl-16-[3-(diaminomethylideneamino)propyl]-9-[(4-hydroxyphenyl)methyl]-2,6,11,14,15,18-hexaoxo-1,5,10,13,17-pentazabicyclo[17.3.0]docos-7-en-3-yl]acetamide is sourced from PubChem (CID 72738907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).