4-[[7-[[amino(nitramido)methylidene]amino]-2-[[3-naphthalen-2-yl-2-(naphthalen-1-ylmethyl)propanoyl]amino]heptanoyl]amino]-3-hydroxy-6-methyl-N-(2-methylbutyl)heptanamide

C45H61N7O6 — CID 23277770

About 4-[[7-[[amino(nitramido)methylidene]amino]-2-[[3-naphthalen-2-yl-2-(naphthalen-1-ylmethyl)propanoyl]amino]heptanoyl]amino]-3-hydroxy-6-methyl-N-(2-methylbutyl)heptanamide

4-[[7-[[amino(nitramido)methylidene]amino]-2-[[3-naphthalen-2-yl-2-(naphthalen-1-ylmethyl)propanoyl]amino]heptanoyl]amino]-3-hydroxy-6-methyl-N-(2-methylbutyl)heptanamide (PubChem CID 23277770) has the molecular formula C45H61N7O6 and a molecular weight of 796.03 g/mol. Its IUPAC name is 4-[[7-[[amino(nitramido)methylidene]amino]-2-[[3-naphthalen-2-yl-2-(naphthalen-1-ylmethyl)propanoyl]amino]heptanoyl]amino]-3-hydroxy-6-methyl-N-(2-methylbutyl)heptanamide.

Molecular Properties

• Compound Name: 4-[[7-[[amino(nitramido)methylidene]amino]-2-[[3-naphthalen-2-yl-2-(naphthalen-1-ylmethyl)propanoyl]amino]heptanoyl]amino]-3-hydroxy-6-methyl-N-(2-methylbutyl)heptanamide
• PubChem CID: 23277770
• Molecular Formula: C45H61N7O6
• Molecular Weight: 796.03 g/mol
• Exact Mass: 795.47
• IUPAC Name: 4-[[7-[[amino(nitramido)methylidene]amino]-2-[[3-naphthalen-2-yl-2-(naphthalen-1-ylmethyl)propanoyl]amino]heptanoyl]amino]-3-hydroxy-6-methyl-N-(2-methylbutyl)heptanamide
• SMILES: CCC(C)CNC(=O)CC(O)C(CC(C)C)NC(=O)C(CCCCC/N=C(\N)N[N+](=O)[O-])NC(=O)C(Cc1ccc2ccccc2c1)Cc1cccc2ccccc12
• InChI: InChI=1S/C45H61N7O6/c1-5-31(4)29-48-42(54)28-41(53)40(24-30(2)3)50-44(56)39(20-7-6-12-23-47-45(46)51-52(57)58)49-43(55)37(26-32-21-22-33-14-8-9-16-35(33)25-32)27-36-18-13-17-34-15-10-11-19-38(34)36/h8-11,13-19,21-22,25,30-31,37,39-41,53H,5-7,12,20,23-24,26-29H2,1-4H3,(H,48,54)(H,49,55)(H,50,56)(H3,46,47,51)
• InChIKey: GXRDURWGWLWZFB-UHFFFAOYSA-N
• XLogP: 5.98
• TPSA: 201.08 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 23
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	796.03
LogP ≤ 5	5.98
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

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': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'N-nitroso', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[7-[[amino(nitramido)methylidene]amino]-2-[[3-naphthalen-2-yl-2-(naphthalen-1-ylmethyl)propanoyl]amino]heptanoyl]amino]-3-hydroxy-6-methyl-N-(2-methylbutyl)heptanamide?

The IUPAC name of 4-[[7-[[amino(nitramido)methylidene]amino]-2-[[3-naphthalen-2-yl-2-(naphthalen-1-ylmethyl)propanoyl]amino]heptanoyl]amino]-3-hydroxy-6-methyl-N-(2-methylbutyl)heptanamide (CID 23277770) is 4-[[7-[[amino(nitramido)methylidene]amino]-2-[[3-naphthalen-2-yl-2-(naphthalen-1-ylmethyl)propanoyl]amino]heptanoyl]amino]-3-hydroxy-6-methyl-N-(2-methylbutyl)heptanamide.

What is the SMILES notation for 4-[[7-[[amino(nitramido)methylidene]amino]-2-[[3-naphthalen-2-yl-2-(naphthalen-1-ylmethyl)propanoyl]amino]heptanoyl]amino]-3-hydroxy-6-methyl-N-(2-methylbutyl)heptanamide?

The canonical SMILES for 4-[[7-[[amino(nitramido)methylidene]amino]-2-[[3-naphthalen-2-yl-2-(naphthalen-1-ylmethyl)propanoyl]amino]heptanoyl]amino]-3-hydroxy-6-methyl-N-(2-methylbutyl)heptanamide is CCC(C)CNC(=O)CC(O)C(CC(C)C)NC(=O)C(CCCCC/N=C(\N)N[N+](=O)[O-])NC(=O)C(Cc1ccc2ccccc2c1)Cc1cccc2ccccc12.

What is the InChIKey of 4-[[7-[[amino(nitramido)methylidene]amino]-2-[[3-naphthalen-2-yl-2-(naphthalen-1-ylmethyl)propanoyl]amino]heptanoyl]amino]-3-hydroxy-6-methyl-N-(2-methylbutyl)heptanamide?

The InChIKey is GXRDURWGWLWZFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H61N7O6/c1-5-31(4)29-48-42(54)28-41(53)40(24-30(2)3)50-44(56)39(20-7-6-12-23-47-45(46)51-52(57)58)49-43(55)37(26-32-21-22-33-14-8-9-16-35(33)25-32)27-36-18-13-17-34-15-10-11-19-38(34)36/h8-11,13-19,21-22,25,30-31,37,39-41,53H,5-7,12,20,23-24,26-29H2,1-4H3,(H,48,54)(H,49,55)(H,50,56)(H3,46,47,51).

What are the key properties of 4-[[7-[[amino(nitramido)methylidene]amino]-2-[[3-naphthalen-2-yl-2-(naphthalen-1-ylmethyl)propanoyl]amino]heptanoyl]amino]-3-hydroxy-6-methyl-N-(2-methylbutyl)heptanamide?

4-[[7-[[amino(nitramido)methylidene]amino]-2-[[3-naphthalen-2-yl-2-(naphthalen-1-ylmethyl)propanoyl]amino]heptanoyl]amino]-3-hydroxy-6-methyl-N-(2-methylbutyl)heptanamide has a molecular weight of 796.03 g/mol, XLogP of 5.98, 23 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[7-[[amino(nitramido)methylidene]amino]-2-[[3-naphthalen-2-yl-2-(naphthalen-1-ylmethyl)propanoyl]amino]heptanoyl]amino]-3-hydroxy-6-methyl-N-(2-methylbutyl)heptanamide is sourced from PubChem (CID 23277770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).