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-(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]-2-hydroxyacetyl]amino]-2-phenylacetamide

C34H50N22O10 — CID 59385906

IUPACN-[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-(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]-2-hydroxyacetyl]amino]-2-phenylacetamide
SMILESCC(C)(C)CCN(c1ccc([N+](=O)[O-])c2nonc12)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
InChIInChI=1S/C34H50N22O10/c1-34(2,3)11-12-55(14-9-10-15(56(64)65)18-17(14)53-66-54-18)29(63)28(62)44-16(13-7-5-4-6-8-13)24(58)46-21(50-31(38)39)26(60)48-23(52-33(42)43)27(61)47-22(51-32(40)41)25(59)45-20(19(35)57)49-30(36)37/h4-10,16,20-23,29,63H,11-12H2,1-3H3,(H2,35,57)(H,44,62)(H,45,59)(H,46,58)(H,47,61)(H,48,60)(H4,36,37,49)(H4,38,39,50)(H4,40,41,51)(H4,42,43,52)
InChIKeyIURSUJWDTCKJQU-UHFFFAOYSA-N
MW926.92 g/mol
LogP-7.10
Rot. Bonds21

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-(4-nitro-2,1,3-benzoxadiazol-7-yl)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-(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]-2-hydroxyacetyl]amino]-2-phenylacetamide (PubChem CID 59385906) has the molecular formula C34H50N22O10 and a molecular weight of 926.92 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-(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]-2-hydroxyacetyl]amino]-2-phenylacetamide.

Molecular Properties

Compound NameN-[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-(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]-2-hydroxyacetyl]amino]-2-phenylacetamide
PubChem CID59385906
Molecular FormulaC34H50N22O10
Molecular Weight926.92 g/mol
Exact Mass926.41
IUPAC NameN-[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-(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]-2-hydroxyacetyl]amino]-2-phenylacetamide
SMILESCC(C)(C)CCN(c1ccc([N+](=O)[O-])c2nonc12)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
InChIInChI=1S/C34H50N22O10/c1-34(2,3)11-12-55(14-9-10-15(56(64)65)18-17(14)53-66-54-18)29(63)28(62)44-16(13-7-5-4-6-8-13)24(58)46-21(50-31(38)39)26(60)48-23(52-33(42)43)27(61)47-22(51-32(40)41)25(59)45-20(19(35)57)49-30(36)37/h4-10,16,20-23,29,63H,11-12H2,1-3H3,(H2,35,57)(H,44,62)(H,45,59)(H,46,58)(H,47,61)(H,48,60)(H4,36,37,49)(H4,38,39,50)(H4,40,41,51)(H4,42,43,52)
InChIKeyIURSUJWDTCKJQU-UHFFFAOYSA-N
XLogP-7.10
TPSA551.72 Ų
H-Bond Donors15
H-Bond Acceptors17
Rotatable Bonds21
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500926.92
LogP ≤ 5-7.10
H-Bond Donors ≤ 515
H-Bond Acceptors ≤ 1017

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'}

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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-(4-nitro-2,1,3-benzoxadiazol-7-yl)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-(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]-2-hydroxyacetyl]amino]-2-phenylacetamide (CID 59385906) 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-(4-nitro-2,1,3-benzoxadiazol-7-yl)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-(4-nitro-2,1,3-benzoxadiazol-7-yl)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-(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]-2-hydroxyacetyl]amino]-2-phenylacetamide is CC(C)(C)CCN(c1ccc([N+](=O)[O-])c2nonc12)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-(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]-2-hydroxyacetyl]amino]-2-phenylacetamide?
The InChIKey is IURSUJWDTCKJQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H50N22O10/c1-34(2,3)11-12-55(14-9-10-15(56(64)65)18-17(14)53-66-54-18)29(63)28(62)44-16(13-7-5-4-6-8-13)24(58)46-21(50-31(38)39)26(60)48-23(52-33(42)43)27(61)47-22(51-32(40)41)25(59)45-20(19(35)57)49-30(36)37/h4-10,16,20-23,29,63H,11-12H2,1-3H3,(H2,35,57)(H,44,62)(H,45,59)(H,46,58)(H,47,61)(H,48,60)(H4,36,37,49)(H4,38,39,50)(H4,40,41,51)(H4,42,43,52).
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-(4-nitro-2,1,3-benzoxadiazol-7-yl)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-(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]-2-hydroxyacetyl]amino]-2-phenylacetamide has a molecular weight of 926.92 g/mol, XLogP of -7.10, 21 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-(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]-2-hydroxyacetyl]amino]-2-phenylacetamide is sourced from PubChem (CID 59385906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).