3-acetamido-4-(diaminomethylideneamino)-2-[methyl(propyl)carbamoyl]-3,4-dihydro-2H-pyran-6-carboxylic acid

C14H23N5O5 — CID 4631612

IUPAC3-acetamido-4-(diaminomethylideneamino)-2-[methyl(propyl)carbamoyl]-3,4-dihydro-2H-pyran-6-carboxylic acid
SMILESCCCN(C)C(=O)C1OC(C(=O)O)=CC(N=C(N)N)C1NC(C)=O
InChIInChI=1S/C14H23N5O5/c1-4-5-19(3)12(21)11-10(17-7(2)20)8(18-14(15)16)6-9(24-11)13(22)23/h6,8,10-11H,4-5H2,1-3H3,(H,17,20)(H,22,23)(H4,15,16,18)
InChIKeyQPJWMZVTNXFTKV-UHFFFAOYSA-N
MW341.37 g/mol
LogP-1.63
Rot. Bonds6

About 3-acetamido-4-(diaminomethylideneamino)-2-[methyl(propyl)carbamoyl]-3,4-dihydro-2H-pyran-6-carboxylic acid

3-acetamido-4-(diaminomethylideneamino)-2-[methyl(propyl)carbamoyl]-3,4-dihydro-2H-pyran-6-carboxylic acid (PubChem CID 4631612) has the molecular formula C14H23N5O5 and a molecular weight of 341.37 g/mol. Its IUPAC name is 3-acetamido-4-(diaminomethylideneamino)-2-[methyl(propyl)carbamoyl]-3,4-dihydro-2H-pyran-6-carboxylic acid.

Molecular Properties

Compound Name3-acetamido-4-(diaminomethylideneamino)-2-[methyl(propyl)carbamoyl]-3,4-dihydro-2H-pyran-6-carboxylic acid
PubChem CID4631612
Molecular FormulaC14H23N5O5
Molecular Weight341.37 g/mol
Exact Mass341.17
IUPAC Name3-acetamido-4-(diaminomethylideneamino)-2-[methyl(propyl)carbamoyl]-3,4-dihydro-2H-pyran-6-carboxylic acid
SMILESCCCN(C)C(=O)C1OC(C(=O)O)=CC(N=C(N)N)C1NC(C)=O
InChIInChI=1S/C14H23N5O5/c1-4-5-19(3)12(21)11-10(17-7(2)20)8(18-14(15)16)6-9(24-11)13(22)23/h6,8,10-11H,4-5H2,1-3H3,(H,17,20)(H,22,23)(H4,15,16,18)
InChIKeyQPJWMZVTNXFTKV-UHFFFAOYSA-N
XLogP-1.63
TPSA160.34 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.37
LogP ≤ 5-1.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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 3-acetamido-4-(diaminomethylideneamino)-2-[methyl(propyl)carbamoyl]-3,4-dihydro-2H-pyran-6-carboxylic acid?
The IUPAC name of 3-acetamido-4-(diaminomethylideneamino)-2-[methyl(propyl)carbamoyl]-3,4-dihydro-2H-pyran-6-carboxylic acid (CID 4631612) is 3-acetamido-4-(diaminomethylideneamino)-2-[methyl(propyl)carbamoyl]-3,4-dihydro-2H-pyran-6-carboxylic acid.
What is the SMILES notation for 3-acetamido-4-(diaminomethylideneamino)-2-[methyl(propyl)carbamoyl]-3,4-dihydro-2H-pyran-6-carboxylic acid?
The canonical SMILES for 3-acetamido-4-(diaminomethylideneamino)-2-[methyl(propyl)carbamoyl]-3,4-dihydro-2H-pyran-6-carboxylic acid is CCCN(C)C(=O)C1OC(C(=O)O)=CC(N=C(N)N)C1NC(C)=O.
What is the InChIKey of 3-acetamido-4-(diaminomethylideneamino)-2-[methyl(propyl)carbamoyl]-3,4-dihydro-2H-pyran-6-carboxylic acid?
The InChIKey is QPJWMZVTNXFTKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N5O5/c1-4-5-19(3)12(21)11-10(17-7(2)20)8(18-14(15)16)6-9(24-11)13(22)23/h6,8,10-11H,4-5H2,1-3H3,(H,17,20)(H,22,23)(H4,15,16,18).
What are the key properties of 3-acetamido-4-(diaminomethylideneamino)-2-[methyl(propyl)carbamoyl]-3,4-dihydro-2H-pyran-6-carboxylic acid?
3-acetamido-4-(diaminomethylideneamino)-2-[methyl(propyl)carbamoyl]-3,4-dihydro-2H-pyran-6-carboxylic acid has a molecular weight of 341.37 g/mol, XLogP of -1.63, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetamido-4-(diaminomethylideneamino)-2-[methyl(propyl)carbamoyl]-3,4-dihydro-2H-pyran-6-carboxylic acid is sourced from PubChem (CID 4631612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).