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

C35H43N23O13 — CID 59385706

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-hydroxy-3-nitrophenyl)methyl-(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]acetyl]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(Cc1ccc(O)c([N+](=O)[O-])c1)c1ccc([N+](=O)[O-])c2nonc12)c1ccccc1
InChIInChI=1S/C35H43N23O13/c36-21(60)22(50-32(37)38)46-27(62)24(52-34(41)42)48-29(64)25(53-35(43)44)49-28(63)23(51-33(39)40)47-26(61)18(13-4-2-1-3-5-13)45-30(65)31(66)56(11-12-6-9-17(59)16(10-12)58(69)70)14-7-8-15(57(67)68)20-19(14)54-71-55-20/h1-10,18,22-25,31,59,66H,11H2,(H2,36,60)(H,45,65)(H,46,62)(H,47,61)(H,48,64)(H,49,63)(H4,37,38,50)(H4,39,40,51)(H4,41,42,52)(H4,43,44,53)
InChIKeyVOTCSJVNLBDWHR-UHFFFAOYSA-N
MW993.88 g/mol
LogP-7.72
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-hydroxy-3-nitrophenyl)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-hydroxy-3-nitrophenyl)methyl-(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]acetyl]amino]-2-phenylacetamide (PubChem CID 59385706) has the molecular formula C35H43N23O13 and a molecular weight of 993.88 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-hydroxy-3-nitrophenyl)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-hydroxy-3-nitrophenyl)methyl-(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]acetyl]amino]-2-phenylacetamide
PubChem CID59385706
Molecular FormulaC35H43N23O13
Molecular Weight993.88 g/mol
Exact Mass993.34
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-hydroxy-2-[(4-hydroxy-3-nitrophenyl)methyl-(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]acetyl]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(Cc1ccc(O)c([N+](=O)[O-])c1)c1ccc([N+](=O)[O-])c2nonc12)c1ccccc1
InChIInChI=1S/C35H43N23O13/c36-21(60)22(50-32(37)38)46-27(62)24(52-34(41)42)48-29(64)25(53-35(43)44)49-28(63)23(51-33(39)40)47-26(61)18(13-4-2-1-3-5-13)45-30(65)31(66)56(11-12-6-9-17(59)16(10-12)58(69)70)14-7-8-15(57(67)68)20-19(14)54-71-55-20/h1-10,18,22-25,31,59,66H,11H2,(H2,36,60)(H,45,65)(H,46,62)(H,47,61)(H,48,64)(H,49,63)(H4,37,38,50)(H4,39,40,51)(H4,41,42,52)(H4,43,44,53)
InChIKeyVOTCSJVNLBDWHR-UHFFFAOYSA-N
XLogP-7.72
TPSA615.09 Ų
H-Bond Donors16
H-Bond Acceptors20
Rotatable Bonds22
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500993.88
LogP ≤ 5-7.72
H-Bond Donors ≤ 516
H-Bond Acceptors ≤ 1020

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-hydroxy-2-[(4-hydroxy-3-nitrophenyl)methyl-(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]acetyl]amino]-2-phenylacetamide with MolForge

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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-hydroxy-3-nitrophenyl)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-hydroxy-3-nitrophenyl)methyl-(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]acetyl]amino]-2-phenylacetamide (CID 59385706) 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-hydroxy-3-nitrophenyl)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-hydroxy-3-nitrophenyl)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-hydroxy-3-nitrophenyl)methyl-(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]acetyl]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(Cc1ccc(O)c([N+](=O)[O-])c1)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-hydroxy-2-[(4-hydroxy-3-nitrophenyl)methyl-(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]acetyl]amino]-2-phenylacetamide?
The InChIKey is VOTCSJVNLBDWHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H43N23O13/c36-21(60)22(50-32(37)38)46-27(62)24(52-34(41)42)48-29(64)25(53-35(43)44)49-28(63)23(51-33(39)40)47-26(61)18(13-4-2-1-3-5-13)45-30(65)31(66)56(11-12-6-9-17(59)16(10-12)58(69)70)14-7-8-15(57(67)68)20-19(14)54-71-55-20/h1-10,18,22-25,31,59,66H,11H2,(H2,36,60)(H,45,65)(H,46,62)(H,47,61)(H,48,64)(H,49,63)(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-hydroxy-2-[(4-hydroxy-3-nitrophenyl)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-hydroxy-3-nitrophenyl)methyl-(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]acetyl]amino]-2-phenylacetamide has a molecular weight of 993.88 g/mol, XLogP of -7.72, 22 rotatable bonds, 16 hydrogen bond donors, and 20 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-hydroxy-3-nitrophenyl)methyl-(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]acetyl]amino]-2-phenylacetamide is sourced from PubChem (CID 59385706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).