N-(2-aminoethyl)-4-[2-[bis[4-(2-aminoethylamino)-4-oxobutyl]amino]ethyl-(4-oxobutyl)amino]butanamide;N'-methylethane-1,2-diamine

C27H60N10O4 — CID 144623908

About N-(2-aminoethyl)-4-[2-[bis[4-(2-aminoethylamino)-4-oxobutyl]amino]ethyl-(4-oxobutyl)amino]butanamide;N'-methylethane-1,2-diamine

N-(2-aminoethyl)-4-[2-[bis[4-(2-aminoethylamino)-4-oxobutyl]amino]ethyl-(4-oxobutyl)amino]butanamide;N'-methylethane-1,2-diamine (PubChem CID 144623908) has the molecular formula C27H60N10O4 and a molecular weight of 588.84 g/mol. Its IUPAC name is N-(2-aminoethyl)-4-[2-[bis[4-(2-aminoethylamino)-4-oxobutyl]amino]ethyl-(4-oxobutyl)amino]butanamide;N'-methylethane-1,2-diamine.

Molecular Properties

• Compound Name: N-(2-aminoethyl)-4-[2-[bis[4-(2-aminoethylamino)-4-oxobutyl]amino]ethyl-(4-oxobutyl)amino]butanamide;N'-methylethane-1,2-diamine
• PubChem CID: 144623908
• Molecular Formula: C27H60N10O4
• Molecular Weight: 588.84 g/mol
• Exact Mass: 588.48
• IUPAC Name: N-(2-aminoethyl)-4-[2-[bis[4-(2-aminoethylamino)-4-oxobutyl]amino]ethyl-(4-oxobutyl)amino]butanamide;N'-methylethane-1,2-diamine
• SMILES: CNCCN.NCCNC(=O)CCCN(CCCC=O)CCN(CCCC(=O)NCCN)CCCC(=O)NCCN
• InChI: InChI=1S/C24H50N8O4.C3H10N2/c25-9-12-28-22(34)6-3-16-31(15-1-2-21-33)19-20-32(17-4-7-23(35)29-13-10-26)18-5-8-24(36)30-14-11-27;1-5-3-2-4/h21H,1-20,25-27H2,(H,28,34)(H,29,35)(H,30,36);5H,2-4H2,1H3
• InChIKey: JUTCZAMZLDSHOG-UHFFFAOYSA-N
• XLogP: -2.70
• TPSA: 226.96 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 11
• Rotatable Bonds: 27
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	588.84
LogP ≤ 5	-2.70
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(2-aminoethyl)-4-[2-[bis[4-(2-aminoethylamino)-4-oxobutyl]amino]ethyl-(4-oxobutyl)amino]butanamide;N'-methylethane-1,2-diamine?

The IUPAC name of N-(2-aminoethyl)-4-[2-[bis[4-(2-aminoethylamino)-4-oxobutyl]amino]ethyl-(4-oxobutyl)amino]butanamide;N'-methylethane-1,2-diamine (CID 144623908) is N-(2-aminoethyl)-4-[2-[bis[4-(2-aminoethylamino)-4-oxobutyl]amino]ethyl-(4-oxobutyl)amino]butanamide;N'-methylethane-1,2-diamine.

What is the SMILES notation for N-(2-aminoethyl)-4-[2-[bis[4-(2-aminoethylamino)-4-oxobutyl]amino]ethyl-(4-oxobutyl)amino]butanamide;N'-methylethane-1,2-diamine?

The canonical SMILES for N-(2-aminoethyl)-4-[2-[bis[4-(2-aminoethylamino)-4-oxobutyl]amino]ethyl-(4-oxobutyl)amino]butanamide;N'-methylethane-1,2-diamine is CNCCN.NCCNC(=O)CCCN(CCCC=O)CCN(CCCC(=O)NCCN)CCCC(=O)NCCN.

What is the InChIKey of N-(2-aminoethyl)-4-[2-[bis[4-(2-aminoethylamino)-4-oxobutyl]amino]ethyl-(4-oxobutyl)amino]butanamide;N'-methylethane-1,2-diamine?

The InChIKey is JUTCZAMZLDSHOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H50N8O4.C3H10N2/c25-9-12-28-22(34)6-3-16-31(15-1-2-21-33)19-20-32(17-4-7-23(35)29-13-10-26)18-5-8-24(36)30-14-11-27;1-5-3-2-4/h21H,1-20,25-27H2,(H,28,34)(H,29,35)(H,30,36);5H,2-4H2,1H3.

What are the key properties of N-(2-aminoethyl)-4-[2-[bis[4-(2-aminoethylamino)-4-oxobutyl]amino]ethyl-(4-oxobutyl)amino]butanamide;N'-methylethane-1,2-diamine?

N-(2-aminoethyl)-4-[2-[bis[4-(2-aminoethylamino)-4-oxobutyl]amino]ethyl-(4-oxobutyl)amino]butanamide;N'-methylethane-1,2-diamine has a molecular weight of 588.84 g/mol, XLogP of -2.70, 27 rotatable bonds, 8 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-aminoethyl)-4-[2-[bis[4-(2-aminoethylamino)-4-oxobutyl]amino]ethyl-(4-oxobutyl)amino]butanamide;N'-methylethane-1,2-diamine is sourced from PubChem (CID 144623908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).