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

C36H46N22O11 — CID 59386031

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-[(4-methoxyphenyl)methyl-(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]acetyl]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)cc1
InChIInChI=1S/C36H46N22O11/c1-68-16-9-7-14(8-10-16)13-57(17-11-12-18(58(66)67)21-20(17)55-69-56-21)32(65)31(64)46-19(15-5-3-2-4-6-15)27(60)48-24(52-34(40)41)29(62)50-26(54-36(44)45)30(63)49-25(53-35(42)43)28(61)47-23(22(37)59)51-33(38)39/h2-12,19,23-26,32,65H,13H2,1H3,(H2,37,59)(H,46,64)(H,47,61)(H,48,60)(H,49,63)(H,50,62)(H4,38,39,51)(H4,40,41,52)(H4,42,43,53)(H4,44,45,54)
InChIKeyXZFRRZUMJMAMAD-UHFFFAOYSA-N
MW962.91 g/mol
LogP-7.33
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-[(4-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-[(4-methoxyphenyl)methyl-(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]acetyl]amino]-2-phenylacetamide (PubChem CID 59386031) has the molecular formula C36H46N22O11 and a molecular weight of 962.91 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-[(4-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-[(4-methoxyphenyl)methyl-(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]acetyl]amino]-2-phenylacetamide
PubChem CID59386031
Molecular FormulaC36H46N22O11
Molecular Weight962.91 g/mol
Exact Mass962.37
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-[(4-methoxyphenyl)methyl-(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]acetyl]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)cc1
InChIInChI=1S/C36H46N22O11/c1-68-16-9-7-14(8-10-16)13-57(17-11-12-18(58(66)67)21-20(17)55-69-56-21)32(65)31(64)46-19(15-5-3-2-4-6-15)27(60)48-24(52-34(40)41)29(62)50-26(54-36(44)45)30(63)49-25(53-35(42)43)28(61)47-23(22(37)59)51-33(38)39/h2-12,19,23-26,32,65H,13H2,1H3,(H2,37,59)(H,46,64)(H,47,61)(H,48,60)(H,49,63)(H,50,62)(H4,38,39,51)(H4,40,41,52)(H4,42,43,53)(H4,44,45,54)
InChIKeyXZFRRZUMJMAMAD-UHFFFAOYSA-N
XLogP-7.33
TPSA560.95 Ų
H-Bond Donors15
H-Bond Acceptors18
Rotatable Bonds22
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500962.91
LogP ≤ 5-7.33
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'}

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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-[(4-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-[(4-methoxyphenyl)methyl-(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]acetyl]amino]-2-phenylacetamide (CID 59386031) 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-[(4-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-[(4-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-[(4-methoxyphenyl)methyl-(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]acetyl]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)cc1.
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-[(4-methoxyphenyl)methyl-(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]acetyl]amino]-2-phenylacetamide?
The InChIKey is XZFRRZUMJMAMAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H46N22O11/c1-68-16-9-7-14(8-10-16)13-57(17-11-12-18(58(66)67)21-20(17)55-69-56-21)32(65)31(64)46-19(15-5-3-2-4-6-15)27(60)48-24(52-34(40)41)29(62)50-26(54-36(44)45)30(63)49-25(53-35(42)43)28(61)47-23(22(37)59)51-33(38)39/h2-12,19,23-26,32,65H,13H2,1H3,(H2,37,59)(H,46,64)(H,47,61)(H,48,60)(H,49,63)(H,50,62)(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-[(4-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-[(4-methoxyphenyl)methyl-(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]acetyl]amino]-2-phenylacetamide has a molecular weight of 962.91 g/mol, XLogP of -7.33, 22 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-hydroxy-2-[(4-methoxyphenyl)methyl-(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]acetyl]amino]-2-phenylacetamide is sourced from PubChem (CID 59386031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).