N-[(E)-6-(3-aminopropylamino)-1-methoxy-2-nitro-1-oxohex-2-en-3-yl]-N-[3-[[hydroxy(methyl)boranyl]amino]propyl]-methylboronamidic acid

C15H33B2N5O6 — CID 58726772

IUPACN-[(E)-6-(3-aminopropylamino)-1-methoxy-2-nitro-1-oxohex-2-en-3-yl]-N-[3-[[hydroxy(methyl)boranyl]amino]propyl]-methylboronamidic acid
SMILESCOC(=O)/C(=C(/CCCNCCCN)N(CCCNB(C)O)B(C)O)[N+](=O)[O-]
InChIInChI=1S/C15H33B2N5O6/c1-16(24)20-11-6-12-21(17(2)25)13(7-4-9-19-10-5-8-18)14(22(26)27)15(23)28-3/h19-20,24-25H,4-12,18H2,1-3H3/b14-13+
InChIKeyYTPSZDQWACYFKX-BUHFOSPRSA-N
MW401.08 g/mol
LogP-1.13
Rot. Bonds16

About N-[(E)-6-(3-aminopropylamino)-1-methoxy-2-nitro-1-oxohex-2-en-3-yl]-N-[3-[[hydroxy(methyl)boranyl]amino]propyl]-methylboronamidic acid

N-[(E)-6-(3-aminopropylamino)-1-methoxy-2-nitro-1-oxohex-2-en-3-yl]-N-[3-[[hydroxy(methyl)boranyl]amino]propyl]-methylboronamidic acid (PubChem CID 58726772) has the molecular formula C15H33B2N5O6 and a molecular weight of 401.08 g/mol. Its IUPAC name is N-[(E)-6-(3-aminopropylamino)-1-methoxy-2-nitro-1-oxohex-2-en-3-yl]-N-[3-[[hydroxy(methyl)boranyl]amino]propyl]-methylboronamidic acid.

Molecular Properties

Compound NameN-[(E)-6-(3-aminopropylamino)-1-methoxy-2-nitro-1-oxohex-2-en-3-yl]-N-[3-[[hydroxy(methyl)boranyl]amino]propyl]-methylboronamidic acid
PubChem CID58726772
Molecular FormulaC15H33B2N5O6
Molecular Weight401.08 g/mol
Exact Mass401.26
IUPAC NameN-[(E)-6-(3-aminopropylamino)-1-methoxy-2-nitro-1-oxohex-2-en-3-yl]-N-[3-[[hydroxy(methyl)boranyl]amino]propyl]-methylboronamidic acid
SMILESCOC(=O)/C(=C(/CCCNCCCN)N(CCCNB(C)O)B(C)O)[N+](=O)[O-]
InChIInChI=1S/C15H33B2N5O6/c1-16(24)20-11-6-12-21(17(2)25)13(7-4-9-19-10-5-8-18)14(22(26)27)15(23)28-3/h19-20,24-25H,4-12,18H2,1-3H3/b14-13+
InChIKeyYTPSZDQWACYFKX-BUHFOSPRSA-N
XLogP-1.13
TPSA163.22 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.08
LogP ≤ 5-1.13
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', '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-[(E)-6-(3-aminopropylamino)-1-methoxy-2-nitro-1-oxohex-2-en-3-yl]-N-[3-[[hydroxy(methyl)boranyl]amino]propyl]-methylboronamidic acid?
The IUPAC name of N-[(E)-6-(3-aminopropylamino)-1-methoxy-2-nitro-1-oxohex-2-en-3-yl]-N-[3-[[hydroxy(methyl)boranyl]amino]propyl]-methylboronamidic acid (CID 58726772) is N-[(E)-6-(3-aminopropylamino)-1-methoxy-2-nitro-1-oxohex-2-en-3-yl]-N-[3-[[hydroxy(methyl)boranyl]amino]propyl]-methylboronamidic acid.
What is the SMILES notation for N-[(E)-6-(3-aminopropylamino)-1-methoxy-2-nitro-1-oxohex-2-en-3-yl]-N-[3-[[hydroxy(methyl)boranyl]amino]propyl]-methylboronamidic acid?
The canonical SMILES for N-[(E)-6-(3-aminopropylamino)-1-methoxy-2-nitro-1-oxohex-2-en-3-yl]-N-[3-[[hydroxy(methyl)boranyl]amino]propyl]-methylboronamidic acid is COC(=O)/C(=C(/CCCNCCCN)N(CCCNB(C)O)B(C)O)[N+](=O)[O-].
What is the InChIKey of N-[(E)-6-(3-aminopropylamino)-1-methoxy-2-nitro-1-oxohex-2-en-3-yl]-N-[3-[[hydroxy(methyl)boranyl]amino]propyl]-methylboronamidic acid?
The InChIKey is YTPSZDQWACYFKX-BUHFOSPRSA-N. The full InChI is InChI=1S/C15H33B2N5O6/c1-16(24)20-11-6-12-21(17(2)25)13(7-4-9-19-10-5-8-18)14(22(26)27)15(23)28-3/h19-20,24-25H,4-12,18H2,1-3H3/b14-13+.
What are the key properties of N-[(E)-6-(3-aminopropylamino)-1-methoxy-2-nitro-1-oxohex-2-en-3-yl]-N-[3-[[hydroxy(methyl)boranyl]amino]propyl]-methylboronamidic acid?
N-[(E)-6-(3-aminopropylamino)-1-methoxy-2-nitro-1-oxohex-2-en-3-yl]-N-[3-[[hydroxy(methyl)boranyl]amino]propyl]-methylboronamidic acid has a molecular weight of 401.08 g/mol, XLogP of -1.13, 16 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-6-(3-aminopropylamino)-1-methoxy-2-nitro-1-oxohex-2-en-3-yl]-N-[3-[[hydroxy(methyl)boranyl]amino]propyl]-methylboronamidic acid is sourced from PubChem (CID 58726772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).