N-(1-adamantyl)-3-[3-(1-adamantylamino)-3-oxopropyl]sulfanylpropanamide

C26H40N2O2S — CID 2933161

IUPACN-(1-adamantyl)-3-[3-(1-adamantylamino)-3-oxopropyl]sulfanylpropanamide
SMILESO=C(CCSCCC(=O)NC12CC3CC(CC(C3)C1)C2)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C26H40N2O2S/c29-23(27-25-11-17-5-18(12-25)7-19(6-17)13-25)1-3-31-4-2-24(30)28-26-14-20-8-21(15-26)10-22(9-20)16-26/h17-22H,1-16H2,(H,27,29)(H,28,30)
InChIKeyRZYFMZFJWOMGEW-UHFFFAOYSA-N
MW444.69 g/mol
LogP4.67
Rot. Bonds8

About N-(1-adamantyl)-3-[3-(1-adamantylamino)-3-oxopropyl]sulfanylpropanamide

N-(1-adamantyl)-3-[3-(1-adamantylamino)-3-oxopropyl]sulfanylpropanamide (PubChem CID 2933161) has the molecular formula C26H40N2O2S and a molecular weight of 444.69 g/mol. Its IUPAC name is N-(1-adamantyl)-3-[3-(1-adamantylamino)-3-oxopropyl]sulfanylpropanamide.

Molecular Properties

Compound NameN-(1-adamantyl)-3-[3-(1-adamantylamino)-3-oxopropyl]sulfanylpropanamide
PubChem CID2933161
Molecular FormulaC26H40N2O2S
Molecular Weight444.69 g/mol
Exact Mass444.28
IUPAC NameN-(1-adamantyl)-3-[3-(1-adamantylamino)-3-oxopropyl]sulfanylpropanamide
SMILESO=C(CCSCCC(=O)NC12CC3CC(CC(C3)C1)C2)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C26H40N2O2S/c29-23(27-25-11-17-5-18(12-25)7-19(6-17)13-25)1-3-31-4-2-24(30)28-26-14-20-8-21(15-26)10-22(9-20)16-26/h17-22H,1-16H2,(H,27,29)(H,28,30)
InChIKeyRZYFMZFJWOMGEW-UHFFFAOYSA-N
XLogP4.67
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.69
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(1-adamantyl)-3-[3-(1-adamantylamino)-3-oxopropyl]sulfanylpropanamide?
The IUPAC name of N-(1-adamantyl)-3-[3-(1-adamantylamino)-3-oxopropyl]sulfanylpropanamide (CID 2933161) is N-(1-adamantyl)-3-[3-(1-adamantylamino)-3-oxopropyl]sulfanylpropanamide.
What is the SMILES notation for N-(1-adamantyl)-3-[3-(1-adamantylamino)-3-oxopropyl]sulfanylpropanamide?
The canonical SMILES for N-(1-adamantyl)-3-[3-(1-adamantylamino)-3-oxopropyl]sulfanylpropanamide is O=C(CCSCCC(=O)NC12CC3CC(CC(C3)C1)C2)NC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of N-(1-adamantyl)-3-[3-(1-adamantylamino)-3-oxopropyl]sulfanylpropanamide?
The InChIKey is RZYFMZFJWOMGEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H40N2O2S/c29-23(27-25-11-17-5-18(12-25)7-19(6-17)13-25)1-3-31-4-2-24(30)28-26-14-20-8-21(15-26)10-22(9-20)16-26/h17-22H,1-16H2,(H,27,29)(H,28,30).
What are the key properties of N-(1-adamantyl)-3-[3-(1-adamantylamino)-3-oxopropyl]sulfanylpropanamide?
N-(1-adamantyl)-3-[3-(1-adamantylamino)-3-oxopropyl]sulfanylpropanamide has a molecular weight of 444.69 g/mol, XLogP of 4.67, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-adamantyl)-3-[3-(1-adamantylamino)-3-oxopropyl]sulfanylpropanamide is sourced from PubChem (CID 2933161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).