2-amino-5-[[amino-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]methylidene]amino]-N-[2-(1H-imidazol-2-yl)ethyl]pentanamide

C25H39N7O4S — CID 56991723

About 2-amino-5-[[amino-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]methylidene]amino]-N-[2-(1H-imidazol-2-yl)ethyl]pentanamide

2-amino-5-[[amino-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]methylidene]amino]-N-[2-(1H-imidazol-2-yl)ethyl]pentanamide (PubChem CID 56991723) has the molecular formula C25H39N7O4S and a molecular weight of 533.70 g/mol. Its IUPAC name is 2-amino-5-[[amino-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]methylidene]amino]-N-[2-(1H-imidazol-2-yl)ethyl]pentanamide.

Molecular Properties

• Compound Name: 2-amino-5-[[amino-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]methylidene]amino]-N-[2-(1H-imidazol-2-yl)ethyl]pentanamide
• PubChem CID: 56991723
• Molecular Formula: C25H39N7O4S
• Molecular Weight: 533.70 g/mol
• Exact Mass: 533.28
• IUPAC Name: 2-amino-5-[[amino-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]methylidene]amino]-N-[2-(1H-imidazol-2-yl)ethyl]pentanamide
• SMILES: Cc1c(C)c(S(=O)(=O)N/C(N)=N/CCCC(N)C(=O)NCCc2ncc[nH]2)c(C)c2c1OC(C)(C)CC2
• InChI: InChI=1S/C25H39N7O4S/c1-15-16(2)22(17(3)18-8-10-25(4,5)36-21(15)18)37(34,35)32-24(27)31-11-6-7-19(26)23(33)30-12-9-20-28-13-14-29-20/h13-14,19H,6-12,26H2,1-5H3,(H,28,29)(H,30,33)(H3,27,31,32)
• InChIKey: MJXLQMRAGMQROL-UHFFFAOYSA-N
• XLogP: 1.50
• TPSA: 177.58 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.70
LogP ≤ 5	1.50
H-Bond Donors ≤ 5	5
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'}

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-[[amino-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]methylidene]amino]-N-[2-(1H-imidazol-2-yl)ethyl]pentanamide?

The IUPAC name of 2-amino-5-[[amino-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]methylidene]amino]-N-[2-(1H-imidazol-2-yl)ethyl]pentanamide (CID 56991723) is 2-amino-5-[[amino-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]methylidene]amino]-N-[2-(1H-imidazol-2-yl)ethyl]pentanamide.

What is the SMILES notation for 2-amino-5-[[amino-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]methylidene]amino]-N-[2-(1H-imidazol-2-yl)ethyl]pentanamide?

The canonical SMILES for 2-amino-5-[[amino-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]methylidene]amino]-N-[2-(1H-imidazol-2-yl)ethyl]pentanamide is Cc1c(C)c(S(=O)(=O)N/C(N)=N/CCCC(N)C(=O)NCCc2ncc[nH]2)c(C)c2c1OC(C)(C)CC2.

What is the InChIKey of 2-amino-5-[[amino-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]methylidene]amino]-N-[2-(1H-imidazol-2-yl)ethyl]pentanamide?

The InChIKey is MJXLQMRAGMQROL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H39N7O4S/c1-15-16(2)22(17(3)18-8-10-25(4,5)36-21(15)18)37(34,35)32-24(27)31-11-6-7-19(26)23(33)30-12-9-20-28-13-14-29-20/h13-14,19H,6-12,26H2,1-5H3,(H,28,29)(H,30,33)(H3,27,31,32).

What are the key properties of 2-amino-5-[[amino-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]methylidene]amino]-N-[2-(1H-imidazol-2-yl)ethyl]pentanamide?

2-amino-5-[[amino-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]methylidene]amino]-N-[2-(1H-imidazol-2-yl)ethyl]pentanamide has a molecular weight of 533.70 g/mol, XLogP of 1.50, 10 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-5-[[amino-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]methylidene]amino]-N-[2-(1H-imidazol-2-yl)ethyl]pentanamide is sourced from PubChem (CID 56991723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).