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

C37H48N22O12 — CID 59386004

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-[(2,4-dimethoxyphenyl)methyl-(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]-2-hydroxyacetyl]amino]-2-phenylacetamide
SMILESCOc1ccc(CN(c2ccc([N+](=O)[O-])c3nonc23)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)c2ccccc2)c(OC)c1
InChIInChI=1S/C37H48N22O12/c1-69-16-9-8-15(19(12-16)70-2)13-58(17-10-11-18(59(67)68)22-21(17)56-71-57-22)33(66)32(65)47-20(14-6-4-3-5-7-14)28(61)49-25(53-35(41)42)30(63)51-27(55-37(45)46)31(64)50-26(54-36(43)44)29(62)48-24(23(38)60)52-34(39)40/h3-12,20,24-27,33,66H,13H2,1-2H3,(H2,38,60)(H,47,65)(H,48,62)(H,49,61)(H,50,64)(H,51,63)(H4,39,40,52)(H4,41,42,53)(H4,43,44,54)(H4,45,46,55)
InChIKeyIKJMENLMLAPNGG-UHFFFAOYSA-N
MW992.93 g/mol
LogP-7.32
Rot. Bonds23

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-[(2,4-dimethoxyphenyl)methyl-(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-[(2,4-dimethoxyphenyl)methyl-(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]-2-hydroxyacetyl]amino]-2-phenylacetamide (PubChem CID 59386004) has the molecular formula C37H48N22O12 and a molecular weight of 992.93 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-[(2,4-dimethoxyphenyl)methyl-(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-[(2,4-dimethoxyphenyl)methyl-(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]-2-hydroxyacetyl]amino]-2-phenylacetamide
PubChem CID59386004
Molecular FormulaC37H48N22O12
Molecular Weight992.93 g/mol
Exact Mass992.38
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-[(2,4-dimethoxyphenyl)methyl-(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]-2-hydroxyacetyl]amino]-2-phenylacetamide
SMILESCOc1ccc(CN(c2ccc([N+](=O)[O-])c3nonc23)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)c2ccccc2)c(OC)c1
InChIInChI=1S/C37H48N22O12/c1-69-16-9-8-15(19(12-16)70-2)13-58(17-10-11-18(59(67)68)22-21(17)56-71-57-22)33(66)32(65)47-20(14-6-4-3-5-7-14)28(61)49-25(53-35(41)42)30(63)51-27(55-37(45)46)31(64)50-26(54-36(43)44)29(62)48-24(23(38)60)52-34(39)40/h3-12,20,24-27,33,66H,13H2,1-2H3,(H2,38,60)(H,47,65)(H,48,62)(H,49,61)(H,50,64)(H,51,63)(H4,39,40,52)(H4,41,42,53)(H4,43,44,54)(H4,45,46,55)
InChIKeyIKJMENLMLAPNGG-UHFFFAOYSA-N
XLogP-7.32
TPSA570.18 Ų
H-Bond Donors15
H-Bond Acceptors19
Rotatable Bonds23
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500992.93
LogP ≤ 5-7.32
H-Bond Donors ≤ 515
H-Bond Acceptors ≤ 1019

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'}

Analyze 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-[(2,4-dimethoxyphenyl)methyl-(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]-2-hydroxyacetyl]amino]-2-phenylacetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-[(2,4-dimethoxyphenyl)methyl-(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-[(2,4-dimethoxyphenyl)methyl-(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]-2-hydroxyacetyl]amino]-2-phenylacetamide (CID 59386004) 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-[(2,4-dimethoxyphenyl)methyl-(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-[(2,4-dimethoxyphenyl)methyl-(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-[(2,4-dimethoxyphenyl)methyl-(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]-2-hydroxyacetyl]amino]-2-phenylacetamide is COc1ccc(CN(c2ccc([N+](=O)[O-])c3nonc23)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)c2ccccc2)c(OC)c1.
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-[(2,4-dimethoxyphenyl)methyl-(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]-2-hydroxyacetyl]amino]-2-phenylacetamide?
The InChIKey is IKJMENLMLAPNGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H48N22O12/c1-69-16-9-8-15(19(12-16)70-2)13-58(17-10-11-18(59(67)68)22-21(17)56-71-57-22)33(66)32(65)47-20(14-6-4-3-5-7-14)28(61)49-25(53-35(41)42)30(63)51-27(55-37(45)46)31(64)50-26(54-36(43)44)29(62)48-24(23(38)60)52-34(39)40/h3-12,20,24-27,33,66H,13H2,1-2H3,(H2,38,60)(H,47,65)(H,48,62)(H,49,61)(H,50,64)(H,51,63)(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-[(2,4-dimethoxyphenyl)methyl-(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-[(2,4-dimethoxyphenyl)methyl-(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]-2-hydroxyacetyl]amino]-2-phenylacetamide has a molecular weight of 992.93 g/mol, XLogP of -7.32, 23 rotatable bonds, 15 hydrogen bond donors, and 19 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-[(2,4-dimethoxyphenyl)methyl-(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]-2-hydroxyacetyl]amino]-2-phenylacetamide is sourced from PubChem (CID 59386004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).