N-[3,5-bis(3-propylsulfanylpropanoylamino)-1-adamantyl]-3-propylsulfanylpropanamide

C28H49N3O3S3 — CID 176584947

IUPACN-[3,5-bis(3-propylsulfanylpropanoylamino)-1-adamantyl]-3-propylsulfanylpropanamide
SMILESCCCSCCC(=O)NC12CC3CC(NC(=O)CCSCCC)(C1)CC(NC(=O)CCSCCC)(C3)C2
InChIInChI=1S/C28H49N3O3S3/c1-4-10-35-13-7-23(32)29-26-16-22-17-27(19-26,30-24(33)8-14-36-11-5-2)21-28(18-22,20-26)31-25(34)9-15-37-12-6-3/h22H,4-21H2,1-3H3,(H,29,32)(H,30,33)(H,31,34)
InChIKeyOKSYHQBHNOTSAA-UHFFFAOYSA-N
MW571.92 g/mol
LogP5.15
Rot. Bonds18

About N-[3,5-bis(3-propylsulfanylpropanoylamino)-1-adamantyl]-3-propylsulfanylpropanamide

N-[3,5-bis(3-propylsulfanylpropanoylamino)-1-adamantyl]-3-propylsulfanylpropanamide (PubChem CID 176584947) has the molecular formula C28H49N3O3S3 and a molecular weight of 571.92 g/mol. Its IUPAC name is N-[3,5-bis(3-propylsulfanylpropanoylamino)-1-adamantyl]-3-propylsulfanylpropanamide.

Molecular Properties

Compound NameN-[3,5-bis(3-propylsulfanylpropanoylamino)-1-adamantyl]-3-propylsulfanylpropanamide
PubChem CID176584947
Molecular FormulaC28H49N3O3S3
Molecular Weight571.92 g/mol
Exact Mass571.29
IUPAC NameN-[3,5-bis(3-propylsulfanylpropanoylamino)-1-adamantyl]-3-propylsulfanylpropanamide
SMILESCCCSCCC(=O)NC12CC3CC(NC(=O)CCSCCC)(C1)CC(NC(=O)CCSCCC)(C3)C2
InChIInChI=1S/C28H49N3O3S3/c1-4-10-35-13-7-23(32)29-26-16-22-17-27(19-26,30-24(33)8-14-36-11-5-2)21-28(18-22,20-26)31-25(34)9-15-37-12-6-3/h22H,4-21H2,1-3H3,(H,29,32)(H,30,33)(H,31,34)
InChIKeyOKSYHQBHNOTSAA-UHFFFAOYSA-N
XLogP5.15
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.92
LogP ≤ 55.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-[3,5-bis(3-propylsulfanylpropanoylamino)-1-adamantyl]-3-propylsulfanylpropanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[3,5-bis(3-propylsulfanylpropanoylamino)-1-adamantyl]-3-propylsulfanylpropanamide?
The IUPAC name of N-[3,5-bis(3-propylsulfanylpropanoylamino)-1-adamantyl]-3-propylsulfanylpropanamide (CID 176584947) is N-[3,5-bis(3-propylsulfanylpropanoylamino)-1-adamantyl]-3-propylsulfanylpropanamide.
What is the SMILES notation for N-[3,5-bis(3-propylsulfanylpropanoylamino)-1-adamantyl]-3-propylsulfanylpropanamide?
The canonical SMILES for N-[3,5-bis(3-propylsulfanylpropanoylamino)-1-adamantyl]-3-propylsulfanylpropanamide is CCCSCCC(=O)NC12CC3CC(NC(=O)CCSCCC)(C1)CC(NC(=O)CCSCCC)(C3)C2.
What is the InChIKey of N-[3,5-bis(3-propylsulfanylpropanoylamino)-1-adamantyl]-3-propylsulfanylpropanamide?
The InChIKey is OKSYHQBHNOTSAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H49N3O3S3/c1-4-10-35-13-7-23(32)29-26-16-22-17-27(19-26,30-24(33)8-14-36-11-5-2)21-28(18-22,20-26)31-25(34)9-15-37-12-6-3/h22H,4-21H2,1-3H3,(H,29,32)(H,30,33)(H,31,34).
What are the key properties of N-[3,5-bis(3-propylsulfanylpropanoylamino)-1-adamantyl]-3-propylsulfanylpropanamide?
N-[3,5-bis(3-propylsulfanylpropanoylamino)-1-adamantyl]-3-propylsulfanylpropanamide has a molecular weight of 571.92 g/mol, XLogP of 5.15, 18 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3,5-bis(3-propylsulfanylpropanoylamino)-1-adamantyl]-3-propylsulfanylpropanamide is sourced from PubChem (CID 176584947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).