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-[[3-(hydroperoxyamino)-2-hydroxy-5-nitrophenyl]methyl-(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]-2-hydroxyacetyl]amino]-2-phenylacetamide

C35H44N24O15 — CID 89043531

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-[[3-(hydroperoxyamino)-2-hydroxy-5-nitrophenyl]methyl-(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]-2-hydroxyacetyl]amino]-2-phenylacetamide
SMILESNC(=O)C(N=C(N)N)NC(=O)C(N=C(N)N)NC(=O)C(N=C(N)N)NC(=O)C(N=C(N)N)NC(=O)C(NC(=O)C(O)N(Cc1cc([N+](=O)[O-])cc(NOO)c1O)c1ccc([N+](=O)[O-])c2nonc12)c1ccccc1
InChIInChI=1S/C35H44N24O15/c36-21(61)22(50-32(37)38)46-27(63)24(52-34(41)42)48-29(65)25(53-35(43)44)49-28(64)23(51-33(39)40)47-26(62)17(11-4-2-1-3-5-11)45-30(66)31(67)57(15-6-7-16(59(70)71)19-18(15)55-73-56-19)10-12-8-13(58(68)69)9-14(20(12)60)54-74-72/h1-9,17,22-25,31,54,60,67,72H,10H2,(H2,36,61)(H,45,66)(H,46,63)(H,47,62)(H,48,65)(H,49,64)(H4,37,38,50)(H4,39,40,51)(H4,41,42,52)(H4,43,44,53)
InChIKeyIRNIHRGLRSNVLB-UHFFFAOYSA-N
MW1040.89 g/mol
LogP-7.91
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-[[3-(hydroperoxyamino)-2-hydroxy-5-nitrophenyl]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-[[3-(hydroperoxyamino)-2-hydroxy-5-nitrophenyl]methyl-(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]-2-hydroxyacetyl]amino]-2-phenylacetamide (PubChem CID 89043531) has the molecular formula C35H44N24O15 and a molecular weight of 1040.89 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-[[3-(hydroperoxyamino)-2-hydroxy-5-nitrophenyl]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-[[3-(hydroperoxyamino)-2-hydroxy-5-nitrophenyl]methyl-(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]-2-hydroxyacetyl]amino]-2-phenylacetamide
PubChem CID89043531
Molecular FormulaC35H44N24O15
Molecular Weight1040.89 g/mol
Exact Mass1040.34
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-[[3-(hydroperoxyamino)-2-hydroxy-5-nitrophenyl]methyl-(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]-2-hydroxyacetyl]amino]-2-phenylacetamide
SMILESNC(=O)C(N=C(N)N)NC(=O)C(N=C(N)N)NC(=O)C(N=C(N)N)NC(=O)C(N=C(N)N)NC(=O)C(NC(=O)C(O)N(Cc1cc([N+](=O)[O-])cc(NOO)c1O)c1ccc([N+](=O)[O-])c2nonc12)c1ccccc1
InChIInChI=1S/C35H44N24O15/c36-21(61)22(50-32(37)38)46-27(63)24(52-34(41)42)48-29(65)25(53-35(43)44)49-28(64)23(51-33(39)40)47-26(62)17(11-4-2-1-3-5-11)45-30(66)31(67)57(15-6-7-16(59(70)71)19-18(15)55-73-56-19)10-12-8-13(58(68)69)9-14(20(12)60)54-74-72/h1-9,17,22-25,31,54,60,67,72H,10H2,(H2,36,61)(H,45,66)(H,46,63)(H,47,62)(H,48,65)(H,49,64)(H4,37,38,50)(H4,39,40,51)(H4,41,42,52)(H4,43,44,53)
InChIKeyIRNIHRGLRSNVLB-UHFFFAOYSA-N
XLogP-7.91
TPSA656.58 Ų
H-Bond Donors18
H-Bond Acceptors23
Rotatable Bonds24
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001040.89
LogP ≤ 5-7.91
H-Bond Donors ≤ 518
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'catechol', '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-[[3-(hydroperoxyamino)-2-hydroxy-5-nitrophenyl]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-[[3-(hydroperoxyamino)-2-hydroxy-5-nitrophenyl]methyl-(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]-2-hydroxyacetyl]amino]-2-phenylacetamide (CID 89043531) 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-[[3-(hydroperoxyamino)-2-hydroxy-5-nitrophenyl]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-[[3-(hydroperoxyamino)-2-hydroxy-5-nitrophenyl]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-[[3-(hydroperoxyamino)-2-hydroxy-5-nitrophenyl]methyl-(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]-2-hydroxyacetyl]amino]-2-phenylacetamide is NC(=O)C(N=C(N)N)NC(=O)C(N=C(N)N)NC(=O)C(N=C(N)N)NC(=O)C(N=C(N)N)NC(=O)C(NC(=O)C(O)N(Cc1cc([N+](=O)[O-])cc(NOO)c1O)c1ccc([N+](=O)[O-])c2nonc12)c1ccccc1.
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-[[3-(hydroperoxyamino)-2-hydroxy-5-nitrophenyl]methyl-(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]-2-hydroxyacetyl]amino]-2-phenylacetamide?
The InChIKey is IRNIHRGLRSNVLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H44N24O15/c36-21(61)22(50-32(37)38)46-27(63)24(52-34(41)42)48-29(65)25(53-35(43)44)49-28(64)23(51-33(39)40)47-26(62)17(11-4-2-1-3-5-11)45-30(66)31(67)57(15-6-7-16(59(70)71)19-18(15)55-73-56-19)10-12-8-13(58(68)69)9-14(20(12)60)54-74-72/h1-9,17,22-25,31,54,60,67,72H,10H2,(H2,36,61)(H,45,66)(H,46,63)(H,47,62)(H,48,65)(H,49,64)(H4,37,38,50)(H4,39,40,51)(H4,41,42,52)(H4,43,44,53).
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-[[3-(hydroperoxyamino)-2-hydroxy-5-nitrophenyl]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-[[3-(hydroperoxyamino)-2-hydroxy-5-nitrophenyl]methyl-(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]-2-hydroxyacetyl]amino]-2-phenylacetamide has a molecular weight of 1040.89 g/mol, XLogP of -7.91, 24 rotatable bonds, 18 hydrogen bond donors, and 23 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-[[3-(hydroperoxyamino)-2-hydroxy-5-nitrophenyl]methyl-(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]-2-hydroxyacetyl]amino]-2-phenylacetamide is sourced from PubChem (CID 89043531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).