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-[5-amino-N-[(2,4-dimethoxyphenyl)methyl]-2,4-dinitroanilino]-2-hydroxyacetyl]amino]-2-phenylacetamide

C37H50N22O13 — CID 89043580

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-[5-amino-N-[(2,4-dimethoxyphenyl)methyl]-2,4-dinitroanilino]-2-hydroxyacetyl]amino]-2-phenylacetamide
SMILESCOc1ccc(CN(c2cc(N)c([N+](=O)[O-])cc2[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)c2ccccc2)c(OC)c1
InChIInChI=1S/C37H50N22O13/c1-71-16-9-8-15(21(10-16)72-2)13-57(19-11-17(38)18(58(67)68)12-20(19)59(69)70)33(66)32(65)48-22(14-6-4-3-5-7-14)28(61)50-25(54-35(42)43)30(63)52-27(56-37(46)47)31(64)51-26(55-36(44)45)29(62)49-24(23(39)60)53-34(40)41/h3-12,22,24-27,33,66H,13,38H2,1-2H3,(H2,39,60)(H,48,65)(H,49,62)(H,50,61)(H,51,64)(H,52,63)(H4,40,41,53)(H4,42,43,54)(H4,44,45,55)(H4,46,47,56)
InChIKeySTOPVIPCRKXXPZ-UHFFFAOYSA-N
MW1010.95 g/mol
LogP-7.37
Rot. Bonds24

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-[5-amino-N-[(2,4-dimethoxyphenyl)methyl]-2,4-dinitroanilino]-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-[5-amino-N-[(2,4-dimethoxyphenyl)methyl]-2,4-dinitroanilino]-2-hydroxyacetyl]amino]-2-phenylacetamide (PubChem CID 89043580) has the molecular formula C37H50N22O13 and a molecular weight of 1010.95 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-[5-amino-N-[(2,4-dimethoxyphenyl)methyl]-2,4-dinitroanilino]-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-[5-amino-N-[(2,4-dimethoxyphenyl)methyl]-2,4-dinitroanilino]-2-hydroxyacetyl]amino]-2-phenylacetamide
PubChem CID89043580
Molecular FormulaC37H50N22O13
Molecular Weight1010.95 g/mol
Exact Mass1010.39
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-[5-amino-N-[(2,4-dimethoxyphenyl)methyl]-2,4-dinitroanilino]-2-hydroxyacetyl]amino]-2-phenylacetamide
SMILESCOc1ccc(CN(c2cc(N)c([N+](=O)[O-])cc2[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)c2ccccc2)c(OC)c1
InChIInChI=1S/C37H50N22O13/c1-71-16-9-8-15(21(10-16)72-2)13-57(19-11-17(38)18(58(67)68)12-20(19)59(69)70)33(66)32(65)48-22(14-6-4-3-5-7-14)28(61)50-25(54-35(42)43)30(63)52-27(56-37(46)47)31(64)51-26(55-36(44)45)29(62)49-24(23(39)60)53-34(40)41/h3-12,22,24-27,33,66H,13,38H2,1-2H3,(H2,39,60)(H,48,65)(H,49,62)(H,50,61)(H,51,64)(H,52,63)(H4,40,41,53)(H4,42,43,54)(H4,44,45,55)(H4,46,47,56)
InChIKeySTOPVIPCRKXXPZ-UHFFFAOYSA-N
XLogP-7.37
TPSA600.42 Ų
H-Bond Donors16
H-Bond Acceptors19
Rotatable Bonds24
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001010.95
LogP ≤ 5-7.37
H-Bond Donors ≤ 516
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'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'}

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-[5-amino-N-[(2,4-dimethoxyphenyl)methyl]-2,4-dinitroanilino]-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-[5-amino-N-[(2,4-dimethoxyphenyl)methyl]-2,4-dinitroanilino]-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-[5-amino-N-[(2,4-dimethoxyphenyl)methyl]-2,4-dinitroanilino]-2-hydroxyacetyl]amino]-2-phenylacetamide (CID 89043580) 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-[5-amino-N-[(2,4-dimethoxyphenyl)methyl]-2,4-dinitroanilino]-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-[5-amino-N-[(2,4-dimethoxyphenyl)methyl]-2,4-dinitroanilino]-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-[5-amino-N-[(2,4-dimethoxyphenyl)methyl]-2,4-dinitroanilino]-2-hydroxyacetyl]amino]-2-phenylacetamide is COc1ccc(CN(c2cc(N)c([N+](=O)[O-])cc2[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)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-[5-amino-N-[(2,4-dimethoxyphenyl)methyl]-2,4-dinitroanilino]-2-hydroxyacetyl]amino]-2-phenylacetamide?
The InChIKey is STOPVIPCRKXXPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H50N22O13/c1-71-16-9-8-15(21(10-16)72-2)13-57(19-11-17(38)18(58(67)68)12-20(19)59(69)70)33(66)32(65)48-22(14-6-4-3-5-7-14)28(61)50-25(54-35(42)43)30(63)52-27(56-37(46)47)31(64)51-26(55-36(44)45)29(62)49-24(23(39)60)53-34(40)41/h3-12,22,24-27,33,66H,13,38H2,1-2H3,(H2,39,60)(H,48,65)(H,49,62)(H,50,61)(H,51,64)(H,52,63)(H4,40,41,53)(H4,42,43,54)(H4,44,45,55)(H4,46,47,56).
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-[5-amino-N-[(2,4-dimethoxyphenyl)methyl]-2,4-dinitroanilino]-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-[5-amino-N-[(2,4-dimethoxyphenyl)methyl]-2,4-dinitroanilino]-2-hydroxyacetyl]amino]-2-phenylacetamide has a molecular weight of 1010.95 g/mol, XLogP of -7.37, 24 rotatable bonds, 16 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-[5-amino-N-[(2,4-dimethoxyphenyl)methyl]-2,4-dinitroanilino]-2-hydroxyacetyl]amino]-2-phenylacetamide is sourced from PubChem (CID 89043580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).