N-(2-aminoethyl)-3-[[3-(2-aminoethylamino)-3-oxopropyl]-[3-[3-[bis[3-(2-aminoethylamino)-3-oxopropyl]amino]propylamino]propyl]amino]propanamide

About N-(2-aminoethyl)-3-[[3-(2-aminoethylamino)-3-oxopropyl]-[3-[3-[bis[3-(2-aminoethylamino)-3-oxopropyl]amino]propylamino]propyl]amino]propanamide

N-(2-aminoethyl)-3-[[3-(2-aminoethylamino)-3-oxopropyl]-[3-[3-[bis[3-(2-aminoethylamino)-3-oxopropyl]amino]propylamino]propyl]amino]propanamide (PubChem CID 10579255) has the molecular formula C26H57N11O4 and a molecular weight of 587.82 g/mol. Its IUPAC name is N-(2-aminoethyl)-3-[[3-(2-aminoethylamino)-3-oxopropyl]-[3-[3-[bis[3-(2-aminoethylamino)-3-oxopropyl]amino]propylamino]propyl]amino]propanamide.

Molecular Properties

Compound Name	N-(2-aminoethyl)-3-[[3-(2-aminoethylamino)-3-oxopropyl]-[3-[3-[bis[3-(2-aminoethylamino)-3-oxopropyl]amino]propylamino]propyl]amino]propanamide
PubChem CID	10579255
Molecular Formula	C26H57N11O4
Molecular Weight	587.82 g/mol
Exact Mass	587.46
IUPAC Name	N-(2-aminoethyl)-3-[[3-(2-aminoethylamino)-3-oxopropyl]-[3-[3-[bis[3-(2-aminoethylamino)-3-oxopropyl]amino]propylamino]propyl]amino]propanamide
SMILES	NCCNC(=O)CCN(CCCNCCCN(CCC(=O)NCCN)CCC(=O)NCCN)CCC(=O)NCCN
InChI	InChI=1S/C26H57N11O4/c27-7-13-32-23(38)3-19-36(20-4-24(39)33-14-8-28)17-1-11-31-12-2-18-37(21-5-25(40)34-15-9-29)22-6-26(41)35-16-10-30/h31H,1-22,27-30H2,(H,32,38)(H,33,39)(H,34,40)(H,35,41)
InChIKey	DVGUNOFKWLTKLC-UHFFFAOYSA-N
XLogP	-4.18
TPSA	238.99 Å²
H-Bond Donors	9
H-Bond Acceptors	11
Rotatable Bonds	28
Heavy Atoms	41
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	587.82
LogP ≤ 5	-4.18
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of N-(2-aminoethyl)-3-[[3-(2-aminoethylamino)-3-oxopropyl]-[3-[3-[bis[3-(2-aminoethylamino)-3-oxopropyl]amino]propylamino]propyl]amino]propanamide?

The IUPAC name of N-(2-aminoethyl)-3-[[3-(2-aminoethylamino)-3-oxopropyl]-[3-[3-[bis[3-(2-aminoethylamino)-3-oxopropyl]amino]propylamino]propyl]amino]propanamide (CID 10579255) is N-(2-aminoethyl)-3-[[3-(2-aminoethylamino)-3-oxopropyl]-[3-[3-[bis[3-(2-aminoethylamino)-3-oxopropyl]amino]propylamino]propyl]amino]propanamide.

What is the SMILES notation for N-(2-aminoethyl)-3-[[3-(2-aminoethylamino)-3-oxopropyl]-[3-[3-[bis[3-(2-aminoethylamino)-3-oxopropyl]amino]propylamino]propyl]amino]propanamide?

The canonical SMILES for N-(2-aminoethyl)-3-[[3-(2-aminoethylamino)-3-oxopropyl]-[3-[3-[bis[3-(2-aminoethylamino)-3-oxopropyl]amino]propylamino]propyl]amino]propanamide is NCCNC(=O)CCN(CCCNCCCN(CCC(=O)NCCN)CCC(=O)NCCN)CCC(=O)NCCN.

What is the InChIKey of N-(2-aminoethyl)-3-[[3-(2-aminoethylamino)-3-oxopropyl]-[3-[3-[bis[3-(2-aminoethylamino)-3-oxopropyl]amino]propylamino]propyl]amino]propanamide?

The InChIKey is DVGUNOFKWLTKLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H57N11O4/c27-7-13-32-23(38)3-19-36(20-4-24(39)33-14-8-28)17-1-11-31-12-2-18-37(21-5-25(40)34-15-9-29)22-6-26(41)35-16-10-30/h31H,1-22,27-30H2,(H,32,38)(H,33,39)(H,34,40)(H,35,41).

What are the key properties of N-(2-aminoethyl)-3-[[3-(2-aminoethylamino)-3-oxopropyl]-[3-[3-[bis[3-(2-aminoethylamino)-3-oxopropyl]amino]propylamino]propyl]amino]propanamide?

N-(2-aminoethyl)-3-[[3-(2-aminoethylamino)-3-oxopropyl]-[3-[3-[bis[3-(2-aminoethylamino)-3-oxopropyl]amino]propylamino]propyl]amino]propanamide has a molecular weight of 587.82 g/mol, XLogP of -4.18, 28 rotatable bonds, 9 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-aminoethyl)-3-[[3-(2-aminoethylamino)-3-oxopropyl]-[3-[3-[bis[3-(2-aminoethylamino)-3-oxopropyl]amino]propylamino]propyl]amino]propanamide is sourced from PubChem (CID 10579255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).