5-(diaminomethylideneamino)-2-[2-[furan-2-yl(prop-2-enoyl)amino]propanoylamino]pentanoic acid

C16H23N5O5 — CID 20839776

IUPAC5-(diaminomethylideneamino)-2-[2-[furan-2-yl(prop-2-enoyl)amino]propanoylamino]pentanoic acid
SMILESC=CC(=O)N(c1ccco1)C(C)C(=O)NC(CCCN=C(N)N)C(=O)O
InChIInChI=1S/C16H23N5O5/c1-3-12(22)21(13-7-5-9-26-13)10(2)14(23)20-11(15(24)25)6-4-8-19-16(17)18/h3,5,7,9-11H,1,4,6,8H2,2H3,(H,20,23)(H,24,25)(H4,17,18,19)
InChIKeyINPIJAICELPNAN-UHFFFAOYSA-N
MW365.39 g/mol
LogP-0.19
Rot. Bonds10

About 5-(diaminomethylideneamino)-2-[2-[furan-2-yl(prop-2-enoyl)amino]propanoylamino]pentanoic acid

5-(diaminomethylideneamino)-2-[2-[furan-2-yl(prop-2-enoyl)amino]propanoylamino]pentanoic acid (PubChem CID 20839776) has the molecular formula C16H23N5O5 and a molecular weight of 365.39 g/mol. Its IUPAC name is 5-(diaminomethylideneamino)-2-[2-[furan-2-yl(prop-2-enoyl)amino]propanoylamino]pentanoic acid.

Molecular Properties

Compound Name5-(diaminomethylideneamino)-2-[2-[furan-2-yl(prop-2-enoyl)amino]propanoylamino]pentanoic acid
PubChem CID20839776
Molecular FormulaC16H23N5O5
Molecular Weight365.39 g/mol
Exact Mass365.17
IUPAC Name5-(diaminomethylideneamino)-2-[2-[furan-2-yl(prop-2-enoyl)amino]propanoylamino]pentanoic acid
SMILESC=CC(=O)N(c1ccco1)C(C)C(=O)NC(CCCN=C(N)N)C(=O)O
InChIInChI=1S/C16H23N5O5/c1-3-12(22)21(13-7-5-9-26-13)10(2)14(23)20-11(15(24)25)6-4-8-19-16(17)18/h3,5,7,9-11H,1,4,6,8H2,2H3,(H,20,23)(H,24,25)(H4,17,18,19)
InChIKeyINPIJAICELPNAN-UHFFFAOYSA-N
XLogP-0.19
TPSA164.25 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.39
LogP ≤ 5-0.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(diaminomethylideneamino)-2-[2-[furan-2-yl(prop-2-enoyl)amino]propanoylamino]pentanoic acid?
The IUPAC name of 5-(diaminomethylideneamino)-2-[2-[furan-2-yl(prop-2-enoyl)amino]propanoylamino]pentanoic acid (CID 20839776) is 5-(diaminomethylideneamino)-2-[2-[furan-2-yl(prop-2-enoyl)amino]propanoylamino]pentanoic acid.
What is the SMILES notation for 5-(diaminomethylideneamino)-2-[2-[furan-2-yl(prop-2-enoyl)amino]propanoylamino]pentanoic acid?
The canonical SMILES for 5-(diaminomethylideneamino)-2-[2-[furan-2-yl(prop-2-enoyl)amino]propanoylamino]pentanoic acid is C=CC(=O)N(c1ccco1)C(C)C(=O)NC(CCCN=C(N)N)C(=O)O.
What is the InChIKey of 5-(diaminomethylideneamino)-2-[2-[furan-2-yl(prop-2-enoyl)amino]propanoylamino]pentanoic acid?
The InChIKey is INPIJAICELPNAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N5O5/c1-3-12(22)21(13-7-5-9-26-13)10(2)14(23)20-11(15(24)25)6-4-8-19-16(17)18/h3,5,7,9-11H,1,4,6,8H2,2H3,(H,20,23)(H,24,25)(H4,17,18,19).
What are the key properties of 5-(diaminomethylideneamino)-2-[2-[furan-2-yl(prop-2-enoyl)amino]propanoylamino]pentanoic acid?
5-(diaminomethylideneamino)-2-[2-[furan-2-yl(prop-2-enoyl)amino]propanoylamino]pentanoic acid has a molecular weight of 365.39 g/mol, XLogP of -0.19, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(diaminomethylideneamino)-2-[2-[furan-2-yl(prop-2-enoyl)amino]propanoylamino]pentanoic acid is sourced from PubChem (CID 20839776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).