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-[3,3-dimethylbutyl-(3,5-dinitro-2-pyridinyl)amino]-2-hydroxyacetyl]amino]-2-phenylacetamide

C33H50N22O11 — CID 59385966

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-[3,3-dimethylbutyl-(3,5-dinitro-2-pyridinyl)amino]-2-hydroxyacetyl]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-[3,3-dimethylbutyl-(3,5-dinitro-2-pyridinyl)amino]-2-hydroxyacetyl]amino]-2-phenylacetamide (PubChem CID 59385966) has the molecular formula C33H50N22O11 and a molecular weight of 930.91 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-[3,3-dimethylbutyl-(3,5-dinitro-2-pyridinyl)amino]-2-hydroxyacetyl]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-[3,3-dimethylbutyl-(3,5-dinitro-2-pyridinyl)amino]-2-hydroxyacetyl]amino]-2-phenylacetamide
• PubChem CID: 59385966
• Molecular Formula: C33H50N22O11
• Molecular Weight: 930.91 g/mol
• Exact Mass: 930.40
• 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-[3,3-dimethylbutyl-(3,5-dinitro-2-pyridinyl)amino]-2-hydroxyacetyl]amino]-2-phenylacetamide
• SMILES: CC(C)(C)CCN(c1ncc([N+](=O)[O-])cc1[N+](=O)[O-])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/C33H50N22O11/c1-33(2,3)9-10-53(22-15(55(65)66)11-14(12-43-22)54(63)64)28(62)27(61)44-16(13-7-5-4-6-8-13)23(57)46-19(50-30(37)38)25(59)48-21(52-32(41)42)26(60)47-20(51-31(39)40)24(58)45-18(17(34)56)49-29(35)36/h4-8,11-12,16,18-21,28,62H,9-10H2,1-3H3,(H2,34,56)(H,44,61)(H,45,58)(H,46,57)(H,47,60)(H,48,59)(H4,35,36,49)(H4,37,38,50)(H4,39,40,51)(H4,41,42,52)
• InChIKey: KDCFPPYRMPAUFF-UHFFFAOYSA-N
• XLogP: -7.34
• TPSA: 568.83 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 17
• Rotatable Bonds: 22
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	930.91
LogP ≤ 5	-7.34
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	17

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-[3,3-dimethylbutyl-(3,5-dinitro-2-pyridinyl)amino]-2-hydroxyacetyl]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-[3,3-dimethylbutyl-(3,5-dinitro-2-pyridinyl)amino]-2-hydroxyacetyl]amino]-2-phenylacetamide (CID 59385966) 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-[3,3-dimethylbutyl-(3,5-dinitro-2-pyridinyl)amino]-2-hydroxyacetyl]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-[3,3-dimethylbutyl-(3,5-dinitro-2-pyridinyl)amino]-2-hydroxyacetyl]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-[3,3-dimethylbutyl-(3,5-dinitro-2-pyridinyl)amino]-2-hydroxyacetyl]amino]-2-phenylacetamide is CC(C)(C)CCN(c1ncc([N+](=O)[O-])cc1[N+](=O)[O-])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-[3,3-dimethylbutyl-(3,5-dinitro-2-pyridinyl)amino]-2-hydroxyacetyl]amino]-2-phenylacetamide?

The InChIKey is KDCFPPYRMPAUFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H50N22O11/c1-33(2,3)9-10-53(22-15(55(65)66)11-14(12-43-22)54(63)64)28(62)27(61)44-16(13-7-5-4-6-8-13)23(57)46-19(50-30(37)38)25(59)48-21(52-32(41)42)26(60)47-20(51-31(39)40)24(58)45-18(17(34)56)49-29(35)36/h4-8,11-12,16,18-21,28,62H,9-10H2,1-3H3,(H2,34,56)(H,44,61)(H,45,58)(H,46,57)(H,47,60)(H,48,59)(H4,35,36,49)(H4,37,38,50)(H4,39,40,51)(H4,41,42,52).

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-[3,3-dimethylbutyl-(3,5-dinitro-2-pyridinyl)amino]-2-hydroxyacetyl]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-[3,3-dimethylbutyl-(3,5-dinitro-2-pyridinyl)amino]-2-hydroxyacetyl]amino]-2-phenylacetamide has a molecular weight of 930.91 g/mol, XLogP of -7.34, 22 rotatable bonds, 15 hydrogen bond donors, and 17 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-[3,3-dimethylbutyl-(3,5-dinitro-2-pyridinyl)amino]-2-hydroxyacetyl]amino]-2-phenylacetamide is sourced from PubChem (CID 59385966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).