2-[(4S)-6-methyl-5-oxo-4-[2-oxo-3-(propan-2-ylamino)propyl]heptyl]guanidine

C15H30N4O2 — CID 58177900

IUPAC2-[(4S)-6-methyl-5-oxo-4-[2-oxo-3-(propan-2-ylamino)propyl]heptyl]guanidine
SMILESCC(C)NCC(=O)C[C@H](CCCN=C(N)N)C(=O)C(C)C
InChIInChI=1S/C15H30N4O2/c1-10(2)14(21)12(6-5-7-18-15(16)17)8-13(20)9-19-11(3)4/h10-12,19H,5-9H2,1-4H3,(H4,16,17,18)/t12-/m0/s1
InChIKeyGKVSVGMWDQIEKK-LBPRGKRZSA-N
MW298.43 g/mol
LogP0.84
Rot. Bonds11

About 2-[(4S)-6-methyl-5-oxo-4-[2-oxo-3-(propan-2-ylamino)propyl]heptyl]guanidine

2-[(4S)-6-methyl-5-oxo-4-[2-oxo-3-(propan-2-ylamino)propyl]heptyl]guanidine (PubChem CID 58177900) has the molecular formula C15H30N4O2 and a molecular weight of 298.43 g/mol. Its IUPAC name is 2-[(4S)-6-methyl-5-oxo-4-[2-oxo-3-(propan-2-ylamino)propyl]heptyl]guanidine.

Molecular Properties

Compound Name2-[(4S)-6-methyl-5-oxo-4-[2-oxo-3-(propan-2-ylamino)propyl]heptyl]guanidine
PubChem CID58177900
Molecular FormulaC15H30N4O2
Molecular Weight298.43 g/mol
Exact Mass298.24
IUPAC Name2-[(4S)-6-methyl-5-oxo-4-[2-oxo-3-(propan-2-ylamino)propyl]heptyl]guanidine
SMILESCC(C)NCC(=O)C[C@H](CCCN=C(N)N)C(=O)C(C)C
InChIInChI=1S/C15H30N4O2/c1-10(2)14(21)12(6-5-7-18-15(16)17)8-13(20)9-19-11(3)4/h10-12,19H,5-9H2,1-4H3,(H4,16,17,18)/t12-/m0/s1
InChIKeyGKVSVGMWDQIEKK-LBPRGKRZSA-N
XLogP0.84
TPSA110.57 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.43
LogP ≤ 50.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(4S)-6-methyl-5-oxo-4-[2-oxo-3-(propan-2-ylamino)propyl]heptyl]guanidine?
The IUPAC name of 2-[(4S)-6-methyl-5-oxo-4-[2-oxo-3-(propan-2-ylamino)propyl]heptyl]guanidine (CID 58177900) is 2-[(4S)-6-methyl-5-oxo-4-[2-oxo-3-(propan-2-ylamino)propyl]heptyl]guanidine.
What is the SMILES notation for 2-[(4S)-6-methyl-5-oxo-4-[2-oxo-3-(propan-2-ylamino)propyl]heptyl]guanidine?
The canonical SMILES for 2-[(4S)-6-methyl-5-oxo-4-[2-oxo-3-(propan-2-ylamino)propyl]heptyl]guanidine is CC(C)NCC(=O)C[C@H](CCCN=C(N)N)C(=O)C(C)C.
What is the InChIKey of 2-[(4S)-6-methyl-5-oxo-4-[2-oxo-3-(propan-2-ylamino)propyl]heptyl]guanidine?
The InChIKey is GKVSVGMWDQIEKK-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H30N4O2/c1-10(2)14(21)12(6-5-7-18-15(16)17)8-13(20)9-19-11(3)4/h10-12,19H,5-9H2,1-4H3,(H4,16,17,18)/t12-/m0/s1.
What are the key properties of 2-[(4S)-6-methyl-5-oxo-4-[2-oxo-3-(propan-2-ylamino)propyl]heptyl]guanidine?
2-[(4S)-6-methyl-5-oxo-4-[2-oxo-3-(propan-2-ylamino)propyl]heptyl]guanidine has a molecular weight of 298.43 g/mol, XLogP of 0.84, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4S)-6-methyl-5-oxo-4-[2-oxo-3-(propan-2-ylamino)propyl]heptyl]guanidine is sourced from PubChem (CID 58177900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).