N-(4-aminobutyl)-3-[3,5-bis[3-(4-aminobutylamino)-3-oxopropyl]-1-adamantyl]propanamide

C31H58N6O3 — CID 102441620

IUPACN-(4-aminobutyl)-3-[3,5-bis[3-(4-aminobutylamino)-3-oxopropyl]-1-adamantyl]propanamide
SMILESNCCCCNC(=O)CCC12CC3CC(CCC(=O)NCCCCN)(C1)CC(CCC(=O)NCCCCN)(C3)C2
InChIInChI=1S/C31H58N6O3/c32-13-1-4-16-35-26(38)7-10-29-19-25-20-30(22-29,11-8-27(39)36-17-5-2-14-33)24-31(21-25,23-29)12-9-28(40)37-18-6-3-15-34/h25H,1-24,32-34H2,(H,35,38)(H,36,39)(H,37,40)
InChIKeyMPXHMDHMULFJRJ-UHFFFAOYSA-N
MW562.84 g/mol
LogP2.85
Rot. Bonds21

About N-(4-aminobutyl)-3-[3,5-bis[3-(4-aminobutylamino)-3-oxopropyl]-1-adamantyl]propanamide

N-(4-aminobutyl)-3-[3,5-bis[3-(4-aminobutylamino)-3-oxopropyl]-1-adamantyl]propanamide (PubChem CID 102441620) has the molecular formula C31H58N6O3 and a molecular weight of 562.84 g/mol. Its IUPAC name is N-(4-aminobutyl)-3-[3,5-bis[3-(4-aminobutylamino)-3-oxopropyl]-1-adamantyl]propanamide.

Molecular Properties

Compound NameN-(4-aminobutyl)-3-[3,5-bis[3-(4-aminobutylamino)-3-oxopropyl]-1-adamantyl]propanamide
PubChem CID102441620
Molecular FormulaC31H58N6O3
Molecular Weight562.84 g/mol
Exact Mass562.46
IUPAC NameN-(4-aminobutyl)-3-[3,5-bis[3-(4-aminobutylamino)-3-oxopropyl]-1-adamantyl]propanamide
SMILESNCCCCNC(=O)CCC12CC3CC(CCC(=O)NCCCCN)(C1)CC(CCC(=O)NCCCCN)(C3)C2
InChIInChI=1S/C31H58N6O3/c32-13-1-4-16-35-26(38)7-10-29-19-25-20-30(22-29,11-8-27(39)36-17-5-2-14-33)24-31(21-25,23-29)12-9-28(40)37-18-6-3-15-34/h25H,1-24,32-34H2,(H,35,38)(H,36,39)(H,37,40)
InChIKeyMPXHMDHMULFJRJ-UHFFFAOYSA-N
XLogP2.85
TPSA165.36 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds21
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.84
LogP ≤ 52.85
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

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-(4-aminobutyl)-3-[3,5-bis[3-(4-aminobutylamino)-3-oxopropyl]-1-adamantyl]propanamide?
The IUPAC name of N-(4-aminobutyl)-3-[3,5-bis[3-(4-aminobutylamino)-3-oxopropyl]-1-adamantyl]propanamide (CID 102441620) is N-(4-aminobutyl)-3-[3,5-bis[3-(4-aminobutylamino)-3-oxopropyl]-1-adamantyl]propanamide.
What is the SMILES notation for N-(4-aminobutyl)-3-[3,5-bis[3-(4-aminobutylamino)-3-oxopropyl]-1-adamantyl]propanamide?
The canonical SMILES for N-(4-aminobutyl)-3-[3,5-bis[3-(4-aminobutylamino)-3-oxopropyl]-1-adamantyl]propanamide is NCCCCNC(=O)CCC12CC3CC(CCC(=O)NCCCCN)(C1)CC(CCC(=O)NCCCCN)(C3)C2.
What is the InChIKey of N-(4-aminobutyl)-3-[3,5-bis[3-(4-aminobutylamino)-3-oxopropyl]-1-adamantyl]propanamide?
The InChIKey is MPXHMDHMULFJRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H58N6O3/c32-13-1-4-16-35-26(38)7-10-29-19-25-20-30(22-29,11-8-27(39)36-17-5-2-14-33)24-31(21-25,23-29)12-9-28(40)37-18-6-3-15-34/h25H,1-24,32-34H2,(H,35,38)(H,36,39)(H,37,40).
What are the key properties of N-(4-aminobutyl)-3-[3,5-bis[3-(4-aminobutylamino)-3-oxopropyl]-1-adamantyl]propanamide?
N-(4-aminobutyl)-3-[3,5-bis[3-(4-aminobutylamino)-3-oxopropyl]-1-adamantyl]propanamide has a molecular weight of 562.84 g/mol, XLogP of 2.85, 21 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-aminobutyl)-3-[3,5-bis[3-(4-aminobutylamino)-3-oxopropyl]-1-adamantyl]propanamide is sourced from PubChem (CID 102441620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).