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

C37H49N21O13 — CID 59385951

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-[N-[(2,4-dimethoxyphenyl)methyl]-2,4-dinitroanilino]-2-hydroxyacetyl]amino]-2-phenylacetamide
SMILESCOc1ccc(CN(c2ccc([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/C37H49N21O13/c1-70-18-10-8-16(21(13-18)71-2)14-56(19-11-9-17(57(66)67)12-20(19)58(68)69)33(65)32(64)47-22(15-6-4-3-5-7-15)28(60)49-25(53-35(41)42)30(62)51-27(55-37(45)46)31(63)50-26(54-36(43)44)29(61)48-24(23(38)59)52-34(39)40/h3-13,22,24-27,33,65H,14H2,1-2H3,(H2,38,59)(H,47,64)(H,48,61)(H,49,60)(H,50,63)(H,51,62)(H4,39,40,52)(H4,41,42,53)(H4,43,44,54)(H4,45,46,55)
InChIKeyQSGYGJFOCLMEOX-UHFFFAOYSA-N
MW995.93 g/mol
LogP-6.95
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-[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-[N-[(2,4-dimethoxyphenyl)methyl]-2,4-dinitroanilino]-2-hydroxyacetyl]amino]-2-phenylacetamide (PubChem CID 59385951) has the molecular formula C37H49N21O13 and a molecular weight of 995.93 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-[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-[N-[(2,4-dimethoxyphenyl)methyl]-2,4-dinitroanilino]-2-hydroxyacetyl]amino]-2-phenylacetamide
PubChem CID59385951
Molecular FormulaC37H49N21O13
Molecular Weight995.93 g/mol
Exact Mass995.38
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-[N-[(2,4-dimethoxyphenyl)methyl]-2,4-dinitroanilino]-2-hydroxyacetyl]amino]-2-phenylacetamide
SMILESCOc1ccc(CN(c2ccc([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/C37H49N21O13/c1-70-18-10-8-16(21(13-18)71-2)14-56(19-11-9-17(57(66)67)12-20(19)58(68)69)33(65)32(64)47-22(15-6-4-3-5-7-15)28(60)49-25(53-35(41)42)30(62)51-27(55-37(45)46)31(63)50-26(54-36(43)44)29(61)48-24(23(38)59)52-34(39)40/h3-13,22,24-27,33,65H,14H2,1-2H3,(H2,38,59)(H,47,64)(H,48,61)(H,49,60)(H,50,63)(H,51,62)(H4,39,40,52)(H4,41,42,53)(H4,43,44,54)(H4,45,46,55)
InChIKeyQSGYGJFOCLMEOX-UHFFFAOYSA-N
XLogP-6.95
TPSA574.40 Ų
H-Bond Donors15
H-Bond Acceptors18
Rotatable Bonds24
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500995.93
LogP ≤ 5-6.95
H-Bond Donors ≤ 515
H-Bond Acceptors ≤ 1018

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-[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-[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-[N-[(2,4-dimethoxyphenyl)methyl]-2,4-dinitroanilino]-2-hydroxyacetyl]amino]-2-phenylacetamide (CID 59385951) 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-[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-[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-[N-[(2,4-dimethoxyphenyl)methyl]-2,4-dinitroanilino]-2-hydroxyacetyl]amino]-2-phenylacetamide is COc1ccc(CN(c2ccc([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-[N-[(2,4-dimethoxyphenyl)methyl]-2,4-dinitroanilino]-2-hydroxyacetyl]amino]-2-phenylacetamide?
The InChIKey is QSGYGJFOCLMEOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H49N21O13/c1-70-18-10-8-16(21(13-18)71-2)14-56(19-11-9-17(57(66)67)12-20(19)58(68)69)33(65)32(64)47-22(15-6-4-3-5-7-15)28(60)49-25(53-35(41)42)30(62)51-27(55-37(45)46)31(63)50-26(54-36(43)44)29(61)48-24(23(38)59)52-34(39)40/h3-13,22,24-27,33,65H,14H2,1-2H3,(H2,38,59)(H,47,64)(H,48,61)(H,49,60)(H,50,63)(H,51,62)(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-[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-[N-[(2,4-dimethoxyphenyl)methyl]-2,4-dinitroanilino]-2-hydroxyacetyl]amino]-2-phenylacetamide has a molecular weight of 995.93 g/mol, XLogP of -6.95, 24 rotatable bonds, 15 hydrogen bond donors, and 18 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-[N-[(2,4-dimethoxyphenyl)methyl]-2,4-dinitroanilino]-2-hydroxyacetyl]amino]-2-phenylacetamide is sourced from PubChem (CID 59385951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).