4-(diaminomethylideneamino)-3-(4-methylpentanoylamino)-2-(1,2,3-trihydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxylic acid

C16H28N4O7 — CID 172875223

IUPAC4-(diaminomethylideneamino)-3-(4-methylpentanoylamino)-2-(1,2,3-trihydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxylic acid
SMILESCC(C)CCC(=O)NC1C(N=C(N)N)C=C(C(=O)O)OC1C(O)C(O)CO
InChIInChI=1S/C16H28N4O7/c1-7(2)3-4-11(23)20-12-8(19-16(17)18)5-10(15(25)26)27-14(12)13(24)9(22)6-21/h5,7-9,12-14,21-22,24H,3-4,6H2,1-2H3,(H,20,23)(H,25,26)(H4,17,18,19)
InChIKeyCGSNXPGJUHSVOX-UHFFFAOYSA-N
MW388.42 g/mol
LogP-2.37
Rot. Bonds9

About 4-(diaminomethylideneamino)-3-(4-methylpentanoylamino)-2-(1,2,3-trihydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxylic acid

4-(diaminomethylideneamino)-3-(4-methylpentanoylamino)-2-(1,2,3-trihydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxylic acid (PubChem CID 172875223) has the molecular formula C16H28N4O7 and a molecular weight of 388.42 g/mol. Its IUPAC name is 4-(diaminomethylideneamino)-3-(4-methylpentanoylamino)-2-(1,2,3-trihydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxylic acid.

Molecular Properties

Compound Name4-(diaminomethylideneamino)-3-(4-methylpentanoylamino)-2-(1,2,3-trihydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxylic acid
PubChem CID172875223
Molecular FormulaC16H28N4O7
Molecular Weight388.42 g/mol
Exact Mass388.20
IUPAC Name4-(diaminomethylideneamino)-3-(4-methylpentanoylamino)-2-(1,2,3-trihydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxylic acid
SMILESCC(C)CCC(=O)NC1C(N=C(N)N)C=C(C(=O)O)OC1C(O)C(O)CO
InChIInChI=1S/C16H28N4O7/c1-7(2)3-4-11(23)20-12-8(19-16(17)18)5-10(15(25)26)27-14(12)13(24)9(22)6-21/h5,7-9,12-14,21-22,24H,3-4,6H2,1-2H3,(H,20,23)(H,25,26)(H4,17,18,19)
InChIKeyCGSNXPGJUHSVOX-UHFFFAOYSA-N
XLogP-2.37
TPSA200.72 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.42
LogP ≤ 5-2.37
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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 4-(diaminomethylideneamino)-3-(4-methylpentanoylamino)-2-(1,2,3-trihydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxylic acid?
The IUPAC name of 4-(diaminomethylideneamino)-3-(4-methylpentanoylamino)-2-(1,2,3-trihydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxylic acid (CID 172875223) is 4-(diaminomethylideneamino)-3-(4-methylpentanoylamino)-2-(1,2,3-trihydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxylic acid.
What is the SMILES notation for 4-(diaminomethylideneamino)-3-(4-methylpentanoylamino)-2-(1,2,3-trihydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxylic acid?
The canonical SMILES for 4-(diaminomethylideneamino)-3-(4-methylpentanoylamino)-2-(1,2,3-trihydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxylic acid is CC(C)CCC(=O)NC1C(N=C(N)N)C=C(C(=O)O)OC1C(O)C(O)CO.
What is the InChIKey of 4-(diaminomethylideneamino)-3-(4-methylpentanoylamino)-2-(1,2,3-trihydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxylic acid?
The InChIKey is CGSNXPGJUHSVOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N4O7/c1-7(2)3-4-11(23)20-12-8(19-16(17)18)5-10(15(25)26)27-14(12)13(24)9(22)6-21/h5,7-9,12-14,21-22,24H,3-4,6H2,1-2H3,(H,20,23)(H,25,26)(H4,17,18,19).
What are the key properties of 4-(diaminomethylideneamino)-3-(4-methylpentanoylamino)-2-(1,2,3-trihydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxylic acid?
4-(diaminomethylideneamino)-3-(4-methylpentanoylamino)-2-(1,2,3-trihydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxylic acid has a molecular weight of 388.42 g/mol, XLogP of -2.37, 9 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(diaminomethylideneamino)-3-(4-methylpentanoylamino)-2-(1,2,3-trihydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxylic acid is sourced from PubChem (CID 172875223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).