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-hydroxy-2-[(2-hydroxy-5-methoxyphenyl)methyl-(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]acetyl]amino]-2-phenylacetamide

C36H46N22O12 — CID 59386048

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-hydroxy-2-[(2-hydroxy-5-methoxyphenyl)methyl-(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]acetyl]amino]-2-phenylacetamide
SMILESCOc1ccc(O)c(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)c1
InChIInChI=1S/C36H46N22O12/c1-69-15-7-10-18(59)14(11-15)12-57(16-8-9-17(58(67)68)21-20(16)55-70-56-21)32(66)31(65)46-19(13-5-3-2-4-6-13)27(61)48-24(52-34(40)41)29(63)50-26(54-36(44)45)30(64)49-25(53-35(42)43)28(62)47-23(22(37)60)51-33(38)39/h2-11,19,23-26,32,59,66H,12H2,1H3,(H2,37,60)(H,46,65)(H,47,62)(H,48,61)(H,49,64)(H,50,63)(H4,38,39,51)(H4,40,41,52)(H4,42,43,53)(H4,44,45,54)
InChIKeyXVFKBDAEIIEWHX-UHFFFAOYSA-N
MW978.91 g/mol
LogP-7.62
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-hydroxy-2-[(2-hydroxy-5-methoxyphenyl)methyl-(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]acetyl]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-hydroxy-2-[(2-hydroxy-5-methoxyphenyl)methyl-(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]acetyl]amino]-2-phenylacetamide (PubChem CID 59386048) has the molecular formula C36H46N22O12 and a molecular weight of 978.91 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-hydroxy-2-[(2-hydroxy-5-methoxyphenyl)methyl-(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]acetyl]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-hydroxy-2-[(2-hydroxy-5-methoxyphenyl)methyl-(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]acetyl]amino]-2-phenylacetamide
PubChem CID59386048
Molecular FormulaC36H46N22O12
Molecular Weight978.91 g/mol
Exact Mass978.37
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-hydroxy-2-[(2-hydroxy-5-methoxyphenyl)methyl-(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]acetyl]amino]-2-phenylacetamide
SMILESCOc1ccc(O)c(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)c1
InChIInChI=1S/C36H46N22O12/c1-69-15-7-10-18(59)14(11-15)12-57(16-8-9-17(58(67)68)21-20(16)55-70-56-21)32(66)31(65)46-19(13-5-3-2-4-6-13)27(61)48-24(52-34(40)41)29(63)50-26(54-36(44)45)30(64)49-25(53-35(42)43)28(62)47-23(22(37)60)51-33(38)39/h2-11,19,23-26,32,59,66H,12H2,1H3,(H2,37,60)(H,46,65)(H,47,62)(H,48,61)(H,49,64)(H,50,63)(H4,38,39,51)(H4,40,41,52)(H4,42,43,53)(H4,44,45,54)
InChIKeyXVFKBDAEIIEWHX-UHFFFAOYSA-N
XLogP-7.62
TPSA581.18 Ų
H-Bond Donors16
H-Bond Acceptors19
Rotatable Bonds22
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500978.91
LogP ≤ 5-7.62
H-Bond Donors ≤ 516
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', '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'}

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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-hydroxy-2-[(2-hydroxy-5-methoxyphenyl)methyl-(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]acetyl]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-hydroxy-2-[(2-hydroxy-5-methoxyphenyl)methyl-(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]acetyl]amino]-2-phenylacetamide (CID 59386048) 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-hydroxy-2-[(2-hydroxy-5-methoxyphenyl)methyl-(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]acetyl]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-hydroxy-2-[(2-hydroxy-5-methoxyphenyl)methyl-(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]acetyl]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-hydroxy-2-[(2-hydroxy-5-methoxyphenyl)methyl-(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]acetyl]amino]-2-phenylacetamide is COc1ccc(O)c(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)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-hydroxy-2-[(2-hydroxy-5-methoxyphenyl)methyl-(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]acetyl]amino]-2-phenylacetamide?
The InChIKey is XVFKBDAEIIEWHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H46N22O12/c1-69-15-7-10-18(59)14(11-15)12-57(16-8-9-17(58(67)68)21-20(16)55-70-56-21)32(66)31(65)46-19(13-5-3-2-4-6-13)27(61)48-24(52-34(40)41)29(63)50-26(54-36(44)45)30(64)49-25(53-35(42)43)28(62)47-23(22(37)60)51-33(38)39/h2-11,19,23-26,32,59,66H,12H2,1H3,(H2,37,60)(H,46,65)(H,47,62)(H,48,61)(H,49,64)(H,50,63)(H4,38,39,51)(H4,40,41,52)(H4,42,43,53)(H4,44,45,54).
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-hydroxy-2-[(2-hydroxy-5-methoxyphenyl)methyl-(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]acetyl]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-hydroxy-2-[(2-hydroxy-5-methoxyphenyl)methyl-(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]acetyl]amino]-2-phenylacetamide has a molecular weight of 978.91 g/mol, XLogP of -7.62, 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-hydroxy-2-[(2-hydroxy-5-methoxyphenyl)methyl-(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]acetyl]amino]-2-phenylacetamide is sourced from PubChem (CID 59386048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).