N-[2-[[2-[[2-[[2-amino-1-(diaminomethylideneamino)-2-oxoethyl]amino]-1-(diaminomethylideneamino)-2-oxoethyl]amino]-1-(diaminomethylideneamino)-2-oxoethyl]amino]-1-(diaminomethylideneamino)-2-oxoethyl]-2-[[2-hydroxy-2-[N-(3-methylbutyl)-4-nitro-2-(trifluoromethyl)anilino]acetyl]amino]-2-phenylacetamide

C34H49F3N20O9 — CID 59385888

About N-[2-[[2-[[2-[[2-amino-1-(diaminomethylideneamino)-2-oxoethyl]amino]-1-(diaminomethylideneamino)-2-oxoethyl]amino]-1-(diaminomethylideneamino)-2-oxoethyl]amino]-1-(diaminomethylideneamino)-2-oxoethyl]-2-[[2-hydroxy-2-[N-(3-methylbutyl)-4-nitro-2-(trifluoromethyl)anilino]acetyl]amino]-2-phenylacetamide

N-[2-[[2-[[2-[[2-amino-1-(diaminomethylideneamino)-2-oxoethyl]amino]-1-(diaminomethylideneamino)-2-oxoethyl]amino]-1-(diaminomethylideneamino)-2-oxoethyl]amino]-1-(diaminomethylideneamino)-2-oxoethyl]-2-[[2-hydroxy-2-[N-(3-methylbutyl)-4-nitro-2-(trifluoromethyl)anilino]acetyl]amino]-2-phenylacetamide (PubChem CID 59385888) has the molecular formula C34H49F3N20O9 and a molecular weight of 938.89 g/mol. Its IUPAC name is N-[2-[[2-[[2-[[2-amino-1-(diaminomethylideneamino)-2-oxoethyl]amino]-1-(diaminomethylideneamino)-2-oxoethyl]amino]-1-(diaminomethylideneamino)-2-oxoethyl]amino]-1-(diaminomethylideneamino)-2-oxoethyl]-2-[[2-hydroxy-2-[N-(3-methylbutyl)-4-nitro-2-(trifluoromethyl)anilino]acetyl]amino]-2-phenylacetamide.

Molecular Properties

• Compound Name: N-[2-[[2-[[2-[[2-amino-1-(diaminomethylideneamino)-2-oxoethyl]amino]-1-(diaminomethylideneamino)-2-oxoethyl]amino]-1-(diaminomethylideneamino)-2-oxoethyl]amino]-1-(diaminomethylideneamino)-2-oxoethyl]-2-[[2-hydroxy-2-[N-(3-methylbutyl)-4-nitro-2-(trifluoromethyl)anilino]acetyl]amino]-2-phenylacetamide
• PubChem CID: 59385888
• Molecular Formula: C34H49F3N20O9
• Molecular Weight: 938.89 g/mol
• Exact Mass: 938.39
• IUPAC Name: N-[2-[[2-[[2-[[2-amino-1-(diaminomethylideneamino)-2-oxoethyl]amino]-1-(diaminomethylideneamino)-2-oxoethyl]amino]-1-(diaminomethylideneamino)-2-oxoethyl]amino]-1-(diaminomethylideneamino)-2-oxoethyl]-2-[[2-hydroxy-2-[N-(3-methylbutyl)-4-nitro-2-(trifluoromethyl)anilino]acetyl]amino]-2-phenylacetamide
• SMILES: CC(C)CCN(c1ccc([N+](=O)[O-])cc1C(F)(F)F)C(O)C(=O)NC(C(=O)NC(N=C(N)N)C(=O)NC(N=C(N)N)C(=O)NC(N=C(N)N)C(=O)NC(N=C(N)N)C(N)=O)c1ccccc1
• InChI: InChI=1S/C34H49F3N20O9/c1-13(2)10-11-56(17-9-8-15(57(65)66)12-16(17)34(35,36)37)29(64)28(63)47-18(14-6-4-3-5-7-14)24(59)49-21(53-31(41)42)26(61)51-23(55-33(45)46)27(62)50-22(54-32(43)44)25(60)48-20(19(38)58)52-30(39)40/h3-9,12-13,18,20-23,29,64H,10-11H2,1-2H3,(H2,38,58)(H,47,63)(H,48,60)(H,49,59)(H,50,62)(H,51,61)(H4,39,40,52)(H4,41,42,53)(H4,43,44,54)(H4,45,46,55)
• InChIKey: SEXVYOFMQOCEBX-UHFFFAOYSA-N
• XLogP: -6.01
• TPSA: 512.80 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 14
• Rotatable Bonds: 22
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	938.89
LogP ≤ 5	-6.01
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', '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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[[2-[[2-[[2-amino-1-(diaminomethylideneamino)-2-oxoethyl]amino]-1-(diaminomethylideneamino)-2-oxoethyl]amino]-1-(diaminomethylideneamino)-2-oxoethyl]amino]-1-(diaminomethylideneamino)-2-oxoethyl]-2-[[2-hydroxy-2-[N-(3-methylbutyl)-4-nitro-2-(trifluoromethyl)anilino]acetyl]amino]-2-phenylacetamide?

The IUPAC name of N-[2-[[2-[[2-[[2-amino-1-(diaminomethylideneamino)-2-oxoethyl]amino]-1-(diaminomethylideneamino)-2-oxoethyl]amino]-1-(diaminomethylideneamino)-2-oxoethyl]amino]-1-(diaminomethylideneamino)-2-oxoethyl]-2-[[2-hydroxy-2-[N-(3-methylbutyl)-4-nitro-2-(trifluoromethyl)anilino]acetyl]amino]-2-phenylacetamide (CID 59385888) is N-[2-[[2-[[2-[[2-amino-1-(diaminomethylideneamino)-2-oxoethyl]amino]-1-(diaminomethylideneamino)-2-oxoethyl]amino]-1-(diaminomethylideneamino)-2-oxoethyl]amino]-1-(diaminomethylideneamino)-2-oxoethyl]-2-[[2-hydroxy-2-[N-(3-methylbutyl)-4-nitro-2-(trifluoromethyl)anilino]acetyl]amino]-2-phenylacetamide.

What is the SMILES notation for N-[2-[[2-[[2-[[2-amino-1-(diaminomethylideneamino)-2-oxoethyl]amino]-1-(diaminomethylideneamino)-2-oxoethyl]amino]-1-(diaminomethylideneamino)-2-oxoethyl]amino]-1-(diaminomethylideneamino)-2-oxoethyl]-2-[[2-hydroxy-2-[N-(3-methylbutyl)-4-nitro-2-(trifluoromethyl)anilino]acetyl]amino]-2-phenylacetamide?

The canonical SMILES for N-[2-[[2-[[2-[[2-amino-1-(diaminomethylideneamino)-2-oxoethyl]amino]-1-(diaminomethylideneamino)-2-oxoethyl]amino]-1-(diaminomethylideneamino)-2-oxoethyl]amino]-1-(diaminomethylideneamino)-2-oxoethyl]-2-[[2-hydroxy-2-[N-(3-methylbutyl)-4-nitro-2-(trifluoromethyl)anilino]acetyl]amino]-2-phenylacetamide is CC(C)CCN(c1ccc([N+](=O)[O-])cc1C(F)(F)F)C(O)C(=O)NC(C(=O)NC(N=C(N)N)C(=O)NC(N=C(N)N)C(=O)NC(N=C(N)N)C(=O)NC(N=C(N)N)C(N)=O)c1ccccc1.

What is the InChIKey of N-[2-[[2-[[2-[[2-amino-1-(diaminomethylideneamino)-2-oxoethyl]amino]-1-(diaminomethylideneamino)-2-oxoethyl]amino]-1-(diaminomethylideneamino)-2-oxoethyl]amino]-1-(diaminomethylideneamino)-2-oxoethyl]-2-[[2-hydroxy-2-[N-(3-methylbutyl)-4-nitro-2-(trifluoromethyl)anilino]acetyl]amino]-2-phenylacetamide?

The InChIKey is SEXVYOFMQOCEBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H49F3N20O9/c1-13(2)10-11-56(17-9-8-15(57(65)66)12-16(17)34(35,36)37)29(64)28(63)47-18(14-6-4-3-5-7-14)24(59)49-21(53-31(41)42)26(61)51-23(55-33(45)46)27(62)50-22(54-32(43)44)25(60)48-20(19(38)58)52-30(39)40/h3-9,12-13,18,20-23,29,64H,10-11H2,1-2H3,(H2,38,58)(H,47,63)(H,48,60)(H,49,59)(H,50,62)(H,51,61)(H4,39,40,52)(H4,41,42,53)(H4,43,44,54)(H4,45,46,55).

What are the key properties of N-[2-[[2-[[2-[[2-amino-1-(diaminomethylideneamino)-2-oxoethyl]amino]-1-(diaminomethylideneamino)-2-oxoethyl]amino]-1-(diaminomethylideneamino)-2-oxoethyl]amino]-1-(diaminomethylideneamino)-2-oxoethyl]-2-[[2-hydroxy-2-[N-(3-methylbutyl)-4-nitro-2-(trifluoromethyl)anilino]acetyl]amino]-2-phenylacetamide?

N-[2-[[2-[[2-[[2-amino-1-(diaminomethylideneamino)-2-oxoethyl]amino]-1-(diaminomethylideneamino)-2-oxoethyl]amino]-1-(diaminomethylideneamino)-2-oxoethyl]amino]-1-(diaminomethylideneamino)-2-oxoethyl]-2-[[2-hydroxy-2-[N-(3-methylbutyl)-4-nitro-2-(trifluoromethyl)anilino]acetyl]amino]-2-phenylacetamide has a molecular weight of 938.89 g/mol, XLogP of -6.01, 22 rotatable bonds, 15 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[2-[[2-[[2-amino-1-(diaminomethylideneamino)-2-oxoethyl]amino]-1-(diaminomethylideneamino)-2-oxoethyl]amino]-1-(diaminomethylideneamino)-2-oxoethyl]amino]-1-(diaminomethylideneamino)-2-oxoethyl]-2-[[2-hydroxy-2-[N-(3-methylbutyl)-4-nitro-2-(trifluoromethyl)anilino]acetyl]amino]-2-phenylacetamide is sourced from PubChem (CID 59385888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).