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

C37H49N23O11 — CID 59385738

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-[[4-(dimethylamino)-2-hydroxyphenyl]methyl-(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]-2-hydroxyacetyl]amino]-2-phenylacetamide
SMILESCN(C)c1ccc(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(O)c1
InChIInChI=1S/C37H49N23O11/c1-58(2)16-9-8-15(19(61)12-16)13-59(17-10-11-18(60(69)70)22-21(17)56-71-57-22)33(68)32(67)47-20(14-6-4-3-5-7-14)28(63)49-25(53-35(41)42)30(65)51-27(55-37(45)46)31(66)50-26(54-36(43)44)29(64)48-24(23(38)62)52-34(39)40/h3-12,20,24-27,33,61,68H,13H2,1-2H3,(H2,38,62)(H,47,67)(H,48,64)(H,49,63)(H,50,66)(H,51,65)(H4,39,40,52)(H4,41,42,53)(H4,43,44,54)(H4,45,46,55)
InChIKeyFPWKGCSRMVHRDC-UHFFFAOYSA-N
MW991.95 g/mol
LogP-7.57
Rot. Bonds22

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-[[4-(dimethylamino)-2-hydroxyphenyl]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-[[4-(dimethylamino)-2-hydroxyphenyl]methyl-(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]-2-hydroxyacetyl]amino]-2-phenylacetamide (PubChem CID 59385738) has the molecular formula C37H49N23O11 and a molecular weight of 991.95 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-[[4-(dimethylamino)-2-hydroxyphenyl]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-[[4-(dimethylamino)-2-hydroxyphenyl]methyl-(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]-2-hydroxyacetyl]amino]-2-phenylacetamide
PubChem CID59385738
Molecular FormulaC37H49N23O11
Molecular Weight991.95 g/mol
Exact Mass991.40
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-[[4-(dimethylamino)-2-hydroxyphenyl]methyl-(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]-2-hydroxyacetyl]amino]-2-phenylacetamide
SMILESCN(C)c1ccc(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(O)c1
InChIInChI=1S/C37H49N23O11/c1-58(2)16-9-8-15(19(61)12-16)13-59(17-10-11-18(60(69)70)22-21(17)56-71-57-22)33(68)32(67)47-20(14-6-4-3-5-7-14)28(63)49-25(53-35(41)42)30(65)51-27(55-37(45)46)31(66)50-26(54-36(43)44)29(64)48-24(23(38)62)52-34(39)40/h3-12,20,24-27,33,61,68H,13H2,1-2H3,(H2,38,62)(H,47,67)(H,48,64)(H,49,63)(H,50,66)(H,51,65)(H4,39,40,52)(H4,41,42,53)(H4,43,44,54)(H4,45,46,55)
InChIKeyFPWKGCSRMVHRDC-UHFFFAOYSA-N
XLogP-7.57
TPSA575.19 Ų
H-Bond Donors16
H-Bond Acceptors19
Rotatable Bonds22
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500991.95
LogP ≤ 5-7.57
H-Bond Donors ≤ 516
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_D(198)', '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'}

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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-[[4-(dimethylamino)-2-hydroxyphenyl]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-[[4-(dimethylamino)-2-hydroxyphenyl]methyl-(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]-2-hydroxyacetyl]amino]-2-phenylacetamide (CID 59385738) 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-[[4-(dimethylamino)-2-hydroxyphenyl]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-[[4-(dimethylamino)-2-hydroxyphenyl]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-[[4-(dimethylamino)-2-hydroxyphenyl]methyl-(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]-2-hydroxyacetyl]amino]-2-phenylacetamide is CN(C)c1ccc(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(O)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-[[4-(dimethylamino)-2-hydroxyphenyl]methyl-(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]-2-hydroxyacetyl]amino]-2-phenylacetamide?
The InChIKey is FPWKGCSRMVHRDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H49N23O11/c1-58(2)16-9-8-15(19(61)12-16)13-59(17-10-11-18(60(69)70)22-21(17)56-71-57-22)33(68)32(67)47-20(14-6-4-3-5-7-14)28(63)49-25(53-35(41)42)30(65)51-27(55-37(45)46)31(66)50-26(54-36(43)44)29(64)48-24(23(38)62)52-34(39)40/h3-12,20,24-27,33,61,68H,13H2,1-2H3,(H2,38,62)(H,47,67)(H,48,64)(H,49,63)(H,50,66)(H,51,65)(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-[[4-(dimethylamino)-2-hydroxyphenyl]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-[[4-(dimethylamino)-2-hydroxyphenyl]methyl-(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]-2-hydroxyacetyl]amino]-2-phenylacetamide has a molecular weight of 991.95 g/mol, XLogP of -7.57, 22 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-[[4-(dimethylamino)-2-hydroxyphenyl]methyl-(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]-2-hydroxyacetyl]amino]-2-phenylacetamide is sourced from PubChem (CID 59385738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).