N-[3-[4-(3-aminopropylamino)butylamino]propyl]-4,5,6-trihydroxy-3-methyloxane-2-carboxamide

C17H36N4O5 — CID 163630060

IUPACN-[3-[4-(3-aminopropylamino)butylamino]propyl]-4,5,6-trihydroxy-3-methyloxane-2-carboxamide
SMILESCC1C(C(=O)NCCCNCCCCNCCCN)OC(O)C(O)C1O
InChIInChI=1S/C17H36N4O5/c1-12-13(22)14(23)17(25)26-15(12)16(24)21-11-5-10-20-8-3-2-7-19-9-4-6-18/h12-15,17,19-20,22-23,25H,2-11,18H2,1H3,(H,21,24)
InChIKeyHVHWNCSARZXTQB-UHFFFAOYSA-N
MW376.50 g/mol
LogP-2.12
Rot. Bonds13

About N-[3-[4-(3-aminopropylamino)butylamino]propyl]-4,5,6-trihydroxy-3-methyloxane-2-carboxamide

N-[3-[4-(3-aminopropylamino)butylamino]propyl]-4,5,6-trihydroxy-3-methyloxane-2-carboxamide (PubChem CID 163630060) has the molecular formula C17H36N4O5 and a molecular weight of 376.50 g/mol. Its IUPAC name is N-[3-[4-(3-aminopropylamino)butylamino]propyl]-4,5,6-trihydroxy-3-methyloxane-2-carboxamide.

Molecular Properties

Compound NameN-[3-[4-(3-aminopropylamino)butylamino]propyl]-4,5,6-trihydroxy-3-methyloxane-2-carboxamide
PubChem CID163630060
Molecular FormulaC17H36N4O5
Molecular Weight376.50 g/mol
Exact Mass376.27
IUPAC NameN-[3-[4-(3-aminopropylamino)butylamino]propyl]-4,5,6-trihydroxy-3-methyloxane-2-carboxamide
SMILESCC1C(C(=O)NCCCNCCCCNCCCN)OC(O)C(O)C1O
InChIInChI=1S/C17H36N4O5/c1-12-13(22)14(23)17(25)26-15(12)16(24)21-11-5-10-20-8-3-2-7-19-9-4-6-18/h12-15,17,19-20,22-23,25H,2-11,18H2,1H3,(H,21,24)
InChIKeyHVHWNCSARZXTQB-UHFFFAOYSA-N
XLogP-2.12
TPSA149.10 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.50
LogP ≤ 5-2.12
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-[4-(3-aminopropylamino)butylamino]propyl]-4,5,6-trihydroxy-3-methyloxane-2-carboxamide?
The IUPAC name of N-[3-[4-(3-aminopropylamino)butylamino]propyl]-4,5,6-trihydroxy-3-methyloxane-2-carboxamide (CID 163630060) is N-[3-[4-(3-aminopropylamino)butylamino]propyl]-4,5,6-trihydroxy-3-methyloxane-2-carboxamide.
What is the SMILES notation for N-[3-[4-(3-aminopropylamino)butylamino]propyl]-4,5,6-trihydroxy-3-methyloxane-2-carboxamide?
The canonical SMILES for N-[3-[4-(3-aminopropylamino)butylamino]propyl]-4,5,6-trihydroxy-3-methyloxane-2-carboxamide is CC1C(C(=O)NCCCNCCCCNCCCN)OC(O)C(O)C1O.
What is the InChIKey of N-[3-[4-(3-aminopropylamino)butylamino]propyl]-4,5,6-trihydroxy-3-methyloxane-2-carboxamide?
The InChIKey is HVHWNCSARZXTQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H36N4O5/c1-12-13(22)14(23)17(25)26-15(12)16(24)21-11-5-10-20-8-3-2-7-19-9-4-6-18/h12-15,17,19-20,22-23,25H,2-11,18H2,1H3,(H,21,24).
What are the key properties of N-[3-[4-(3-aminopropylamino)butylamino]propyl]-4,5,6-trihydroxy-3-methyloxane-2-carboxamide?
N-[3-[4-(3-aminopropylamino)butylamino]propyl]-4,5,6-trihydroxy-3-methyloxane-2-carboxamide has a molecular weight of 376.50 g/mol, XLogP of -2.12, 13 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-(3-aminopropylamino)butylamino]propyl]-4,5,6-trihydroxy-3-methyloxane-2-carboxamide is sourced from PubChem (CID 163630060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).