2-[(4S)-4-amino-5,6-dioxoheptyl]guanidine

C8H16N4O2 — CID 57131236

IUPAC2-[(4S)-4-amino-5,6-dioxoheptyl]guanidine
SMILESCC(=O)C(=O)[C@@H](N)CCCN=C(N)N
InChIInChI=1S/C8H16N4O2/c1-5(13)7(14)6(9)3-2-4-12-8(10)11/h6H,2-4,9H2,1H3,(H4,10,11,12)/t6-/m0/s1
InChIKeyWZHGGIZZGPORDM-LURJTMIESA-N
MW200.24 g/mol
LogP-1.47
Rot. Bonds6

About 2-[(4S)-4-amino-5,6-dioxoheptyl]guanidine

2-[(4S)-4-amino-5,6-dioxoheptyl]guanidine (PubChem CID 57131236) has the molecular formula C8H16N4O2 and a molecular weight of 200.24 g/mol. Its IUPAC name is 2-[(4S)-4-amino-5,6-dioxoheptyl]guanidine.

Molecular Properties

Compound Name2-[(4S)-4-amino-5,6-dioxoheptyl]guanidine
PubChem CID57131236
Molecular FormulaC8H16N4O2
Molecular Weight200.24 g/mol
Exact Mass200.13
IUPAC Name2-[(4S)-4-amino-5,6-dioxoheptyl]guanidine
SMILESCC(=O)C(=O)[C@@H](N)CCCN=C(N)N
InChIInChI=1S/C8H16N4O2/c1-5(13)7(14)6(9)3-2-4-12-8(10)11/h6H,2-4,9H2,1H3,(H4,10,11,12)/t6-/m0/s1
InChIKeyWZHGGIZZGPORDM-LURJTMIESA-N
XLogP-1.47
TPSA124.56 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.24
LogP ≤ 5-1.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'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 2-[(4S)-4-amino-5,6-dioxoheptyl]guanidine?
The IUPAC name of 2-[(4S)-4-amino-5,6-dioxoheptyl]guanidine (CID 57131236) is 2-[(4S)-4-amino-5,6-dioxoheptyl]guanidine.
What is the SMILES notation for 2-[(4S)-4-amino-5,6-dioxoheptyl]guanidine?
The canonical SMILES for 2-[(4S)-4-amino-5,6-dioxoheptyl]guanidine is CC(=O)C(=O)[C@@H](N)CCCN=C(N)N.
What is the InChIKey of 2-[(4S)-4-amino-5,6-dioxoheptyl]guanidine?
The InChIKey is WZHGGIZZGPORDM-LURJTMIESA-N. The full InChI is InChI=1S/C8H16N4O2/c1-5(13)7(14)6(9)3-2-4-12-8(10)11/h6H,2-4,9H2,1H3,(H4,10,11,12)/t6-/m0/s1.
What are the key properties of 2-[(4S)-4-amino-5,6-dioxoheptyl]guanidine?
2-[(4S)-4-amino-5,6-dioxoheptyl]guanidine has a molecular weight of 200.24 g/mol, XLogP of -1.47, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4S)-4-amino-5,6-dioxoheptyl]guanidine is sourced from PubChem (CID 57131236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).