N-[3-[4-(3-aminopropylamino)butylamino]propyl]-2-[3-[2-[3-[4-(3-aminopropylamino)butylamino]propylamino]-2-oxoethyl]-1-adamantyl]acetamide

C34H68N8O2 — CID 10189295

IUPACN-[3-[4-(3-aminopropylamino)butylamino]propyl]-2-[3-[2-[3-[4-(3-aminopropylamino)butylamino]propylamino]-2-oxoethyl]-1-adamantyl]acetamide
SMILESNCCCNCCCCNCCCNC(=O)CC12CC3CC(C1)CC(CC(=O)NCCCNCCCCNCCCN)(C3)C2
InChIInChI=1S/C34H68N8O2/c35-9-5-15-37-11-1-3-13-39-17-7-19-41-31(43)26-33-22-29-21-30(23-33)25-34(24-29,28-33)27-32(44)42-20-8-18-40-14-4-2-12-38-16-6-10-36/h29-30,37-40H,1-28,35-36H2,(H,41,43)(H,42,44)
InChIKeyMYJIQAZSNYUFQN-UHFFFAOYSA-N
MW620.97 g/mol
LogP1.98
Rot. Bonds28

About N-[3-[4-(3-aminopropylamino)butylamino]propyl]-2-[3-[2-[3-[4-(3-aminopropylamino)butylamino]propylamino]-2-oxoethyl]-1-adamantyl]acetamide

N-[3-[4-(3-aminopropylamino)butylamino]propyl]-2-[3-[2-[3-[4-(3-aminopropylamino)butylamino]propylamino]-2-oxoethyl]-1-adamantyl]acetamide (PubChem CID 10189295) has the molecular formula C34H68N8O2 and a molecular weight of 620.97 g/mol. Its IUPAC name is N-[3-[4-(3-aminopropylamino)butylamino]propyl]-2-[3-[2-[3-[4-(3-aminopropylamino)butylamino]propylamino]-2-oxoethyl]-1-adamantyl]acetamide.

Molecular Properties

Compound NameN-[3-[4-(3-aminopropylamino)butylamino]propyl]-2-[3-[2-[3-[4-(3-aminopropylamino)butylamino]propylamino]-2-oxoethyl]-1-adamantyl]acetamide
PubChem CID10189295
Molecular FormulaC34H68N8O2
Molecular Weight620.97 g/mol
Exact Mass620.55
IUPAC NameN-[3-[4-(3-aminopropylamino)butylamino]propyl]-2-[3-[2-[3-[4-(3-aminopropylamino)butylamino]propylamino]-2-oxoethyl]-1-adamantyl]acetamide
SMILESNCCCNCCCCNCCCNC(=O)CC12CC3CC(C1)CC(CC(=O)NCCCNCCCCNCCCN)(C3)C2
InChIInChI=1S/C34H68N8O2/c35-9-5-15-37-11-1-3-13-39-17-7-19-41-31(43)26-33-22-29-21-30(23-33)25-34(24-29,28-33)27-32(44)42-20-8-18-40-14-4-2-12-38-16-6-10-36/h29-30,37-40H,1-28,35-36H2,(H,41,43)(H,42,44)
InChIKeyMYJIQAZSNYUFQN-UHFFFAOYSA-N
XLogP1.98
TPSA158.36 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds28
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.97
LogP ≤ 51.98
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

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-[3-[4-(3-aminopropylamino)butylamino]propyl]-2-[3-[2-[3-[4-(3-aminopropylamino)butylamino]propylamino]-2-oxoethyl]-1-adamantyl]acetamide?
The IUPAC name of N-[3-[4-(3-aminopropylamino)butylamino]propyl]-2-[3-[2-[3-[4-(3-aminopropylamino)butylamino]propylamino]-2-oxoethyl]-1-adamantyl]acetamide (CID 10189295) is N-[3-[4-(3-aminopropylamino)butylamino]propyl]-2-[3-[2-[3-[4-(3-aminopropylamino)butylamino]propylamino]-2-oxoethyl]-1-adamantyl]acetamide.
What is the SMILES notation for N-[3-[4-(3-aminopropylamino)butylamino]propyl]-2-[3-[2-[3-[4-(3-aminopropylamino)butylamino]propylamino]-2-oxoethyl]-1-adamantyl]acetamide?
The canonical SMILES for N-[3-[4-(3-aminopropylamino)butylamino]propyl]-2-[3-[2-[3-[4-(3-aminopropylamino)butylamino]propylamino]-2-oxoethyl]-1-adamantyl]acetamide is NCCCNCCCCNCCCNC(=O)CC12CC3CC(C1)CC(CC(=O)NCCCNCCCCNCCCN)(C3)C2.
What is the InChIKey of N-[3-[4-(3-aminopropylamino)butylamino]propyl]-2-[3-[2-[3-[4-(3-aminopropylamino)butylamino]propylamino]-2-oxoethyl]-1-adamantyl]acetamide?
The InChIKey is MYJIQAZSNYUFQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H68N8O2/c35-9-5-15-37-11-1-3-13-39-17-7-19-41-31(43)26-33-22-29-21-30(23-33)25-34(24-29,28-33)27-32(44)42-20-8-18-40-14-4-2-12-38-16-6-10-36/h29-30,37-40H,1-28,35-36H2,(H,41,43)(H,42,44).
What are the key properties of N-[3-[4-(3-aminopropylamino)butylamino]propyl]-2-[3-[2-[3-[4-(3-aminopropylamino)butylamino]propylamino]-2-oxoethyl]-1-adamantyl]acetamide?
N-[3-[4-(3-aminopropylamino)butylamino]propyl]-2-[3-[2-[3-[4-(3-aminopropylamino)butylamino]propylamino]-2-oxoethyl]-1-adamantyl]acetamide has a molecular weight of 620.97 g/mol, XLogP of 1.98, 28 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-(3-aminopropylamino)butylamino]propyl]-2-[3-[2-[3-[4-(3-aminopropylamino)butylamino]propylamino]-2-oxoethyl]-1-adamantyl]acetamide is sourced from PubChem (CID 10189295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).