trans-(3S,4R)-3-(1-acetamidopentyl)-4-(diaminomethylideneamino)cyclopentane-1-carboxylic acid

C14H26N4O3 — CID 506139

IUPACtrans-(3S,4R)-3-(1-acetamidopentyl)-4-(diaminomethylideneamino)cyclopentane-1-carboxylic acid
SMILESCCCCC(NC(C)=O)[C@@H]1CC(C(=O)O)C[C@H]1N=C(N)N
InChIInChI=1S/C14H26N4O3/c1-3-4-5-11(17-8(2)19)10-6-9(13(20)21)7-12(10)18-14(15)16/h9-12H,3-7H2,1-2H3,(H,17,19)(H,20,21)(H4,15,16,18)/t9?,10-,11?,12+/m0/s1
InChIKeyFOEDJODWGAJPQM-POSLAHMBSA-N
MW298.39 g/mol
LogP0.43
Rot. Bonds7

About trans-(3S,4R)-3-(1-acetamidopentyl)-4-(diaminomethylideneamino)cyclopentane-1-carboxylic acid

trans-(3S,4R)-3-(1-acetamidopentyl)-4-(diaminomethylideneamino)cyclopentane-1-carboxylic acid (PubChem CID 506139) has the molecular formula C14H26N4O3 and a molecular weight of 298.39 g/mol. Its IUPAC name is trans-(3S,4R)-3-(1-acetamidopentyl)-4-(diaminomethylideneamino)cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(3S,4R)-3-(1-acetamidopentyl)-4-(diaminomethylideneamino)cyclopentane-1-carboxylic acid
PubChem CID506139
Molecular FormulaC14H26N4O3
Molecular Weight298.39 g/mol
Exact Mass298.20
IUPAC Nametrans-(3S,4R)-3-(1-acetamidopentyl)-4-(diaminomethylideneamino)cyclopentane-1-carboxylic acid
SMILESCCCCC(NC(C)=O)[C@@H]1CC(C(=O)O)C[C@H]1N=C(N)N
InChIInChI=1S/C14H26N4O3/c1-3-4-5-11(17-8(2)19)10-6-9(13(20)21)7-12(10)18-14(15)16/h9-12H,3-7H2,1-2H3,(H,17,19)(H,20,21)(H4,15,16,18)/t9?,10-,11?,12+/m0/s1
InChIKeyFOEDJODWGAJPQM-POSLAHMBSA-N
XLogP0.43
TPSA130.80 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.39
LogP ≤ 50.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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 trans-(3S,4R)-3-(1-acetamidopentyl)-4-(diaminomethylideneamino)cyclopentane-1-carboxylic acid?
The IUPAC name of trans-(3S,4R)-3-(1-acetamidopentyl)-4-(diaminomethylideneamino)cyclopentane-1-carboxylic acid (CID 506139) is trans-(3S,4R)-3-(1-acetamidopentyl)-4-(diaminomethylideneamino)cyclopentane-1-carboxylic acid.
What is the SMILES notation for trans-(3S,4R)-3-(1-acetamidopentyl)-4-(diaminomethylideneamino)cyclopentane-1-carboxylic acid?
The canonical SMILES for trans-(3S,4R)-3-(1-acetamidopentyl)-4-(diaminomethylideneamino)cyclopentane-1-carboxylic acid is CCCCC(NC(C)=O)[C@@H]1CC(C(=O)O)C[C@H]1N=C(N)N.
What is the InChIKey of trans-(3S,4R)-3-(1-acetamidopentyl)-4-(diaminomethylideneamino)cyclopentane-1-carboxylic acid?
The InChIKey is FOEDJODWGAJPQM-POSLAHMBSA-N. The full InChI is InChI=1S/C14H26N4O3/c1-3-4-5-11(17-8(2)19)10-6-9(13(20)21)7-12(10)18-14(15)16/h9-12H,3-7H2,1-2H3,(H,17,19)(H,20,21)(H4,15,16,18)/t9?,10-,11?,12+/m0/s1.
What are the key properties of trans-(3S,4R)-3-(1-acetamidopentyl)-4-(diaminomethylideneamino)cyclopentane-1-carboxylic acid?
trans-(3S,4R)-3-(1-acetamidopentyl)-4-(diaminomethylideneamino)cyclopentane-1-carboxylic acid has a molecular weight of 298.39 g/mol, XLogP of 0.43, 7 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(3S,4R)-3-(1-acetamidopentyl)-4-(diaminomethylideneamino)cyclopentane-1-carboxylic acid is sourced from PubChem (CID 506139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).