2-[2-[2-aminoethyl-[2-[[4-[[(2R)-2-amino-4-methylpentanoyl]amino]oxyphenyl]methylamino]-2-oxoethyl]amino]ethyl-(carboxymethyl)amino]acetic acid

C23H38N6O7 — CID 89171933

About 2-[2-[2-aminoethyl-[2-[[4-[[(2R)-2-amino-4-methylpentanoyl]amino]oxyphenyl]methylamino]-2-oxoethyl]amino]ethyl-(carboxymethyl)amino]acetic acid

2-[2-[2-aminoethyl-[2-[[4-[[(2R)-2-amino-4-methylpentanoyl]amino]oxyphenyl]methylamino]-2-oxoethyl]amino]ethyl-(carboxymethyl)amino]acetic acid (PubChem CID 89171933) has the molecular formula C23H38N6O7 and a molecular weight of 510.59 g/mol. Its IUPAC name is 2-[2-[2-aminoethyl-[2-[[4-[[(2R)-2-amino-4-methylpentanoyl]amino]oxyphenyl]methylamino]-2-oxoethyl]amino]ethyl-(carboxymethyl)amino]acetic acid.

Molecular Properties

• Compound Name: 2-[2-[2-aminoethyl-[2-[[4-[[(2R)-2-amino-4-methylpentanoyl]amino]oxyphenyl]methylamino]-2-oxoethyl]amino]ethyl-(carboxymethyl)amino]acetic acid
• PubChem CID: 89171933
• Molecular Formula: C23H38N6O7
• Molecular Weight: 510.59 g/mol
• Exact Mass: 510.28
• IUPAC Name: 2-[2-[2-aminoethyl-[2-[[4-[[(2R)-2-amino-4-methylpentanoyl]amino]oxyphenyl]methylamino]-2-oxoethyl]amino]ethyl-(carboxymethyl)amino]acetic acid
• SMILES: CC(C)C[C@@H](N)C(=O)NOc1ccc(CNC(=O)CN(CCN)CCN(CC(=O)O)CC(=O)O)cc1
• InChI: InChI=1S/C23H38N6O7/c1-16(2)11-19(25)23(35)27-36-18-5-3-17(4-6-18)12-26-20(30)13-28(8-7-24)9-10-29(14-21(31)32)15-22(33)34/h3-6,16,19H,7-15,24-25H2,1-2H3,(H,26,30)(H,27,35)(H,31,32)(H,33,34)/t19-/m1/s1
• InChIKey: ZLRDIHPXYPMWAX-LJQANCHMSA-N
• XLogP: -1.18
• TPSA: 200.55 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 18
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	510.59
LogP ≤ 5	-1.18
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-aminoethyl-[2-[[4-[[(2R)-2-amino-4-methylpentanoyl]amino]oxyphenyl]methylamino]-2-oxoethyl]amino]ethyl-(carboxymethyl)amino]acetic acid?

The IUPAC name of 2-[2-[2-aminoethyl-[2-[[4-[[(2R)-2-amino-4-methylpentanoyl]amino]oxyphenyl]methylamino]-2-oxoethyl]amino]ethyl-(carboxymethyl)amino]acetic acid (CID 89171933) is 2-[2-[2-aminoethyl-[2-[[4-[[(2R)-2-amino-4-methylpentanoyl]amino]oxyphenyl]methylamino]-2-oxoethyl]amino]ethyl-(carboxymethyl)amino]acetic acid.

What is the SMILES notation for 2-[2-[2-aminoethyl-[2-[[4-[[(2R)-2-amino-4-methylpentanoyl]amino]oxyphenyl]methylamino]-2-oxoethyl]amino]ethyl-(carboxymethyl)amino]acetic acid?

The canonical SMILES for 2-[2-[2-aminoethyl-[2-[[4-[[(2R)-2-amino-4-methylpentanoyl]amino]oxyphenyl]methylamino]-2-oxoethyl]amino]ethyl-(carboxymethyl)amino]acetic acid is CC(C)C[C@@H](N)C(=O)NOc1ccc(CNC(=O)CN(CCN)CCN(CC(=O)O)CC(=O)O)cc1.

What is the InChIKey of 2-[2-[2-aminoethyl-[2-[[4-[[(2R)-2-amino-4-methylpentanoyl]amino]oxyphenyl]methylamino]-2-oxoethyl]amino]ethyl-(carboxymethyl)amino]acetic acid?

The InChIKey is ZLRDIHPXYPMWAX-LJQANCHMSA-N. The full InChI is InChI=1S/C23H38N6O7/c1-16(2)11-19(25)23(35)27-36-18-5-3-17(4-6-18)12-26-20(30)13-28(8-7-24)9-10-29(14-21(31)32)15-22(33)34/h3-6,16,19H,7-15,24-25H2,1-2H3,(H,26,30)(H,27,35)(H,31,32)(H,33,34)/t19-/m1/s1.

What are the key properties of 2-[2-[2-aminoethyl-[2-[[4-[[(2R)-2-amino-4-methylpentanoyl]amino]oxyphenyl]methylamino]-2-oxoethyl]amino]ethyl-(carboxymethyl)amino]acetic acid?

2-[2-[2-aminoethyl-[2-[[4-[[(2R)-2-amino-4-methylpentanoyl]amino]oxyphenyl]methylamino]-2-oxoethyl]amino]ethyl-(carboxymethyl)amino]acetic acid has a molecular weight of 510.59 g/mol, XLogP of -1.18, 18 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[2-aminoethyl-[2-[[4-[[(2R)-2-amino-4-methylpentanoyl]amino]oxyphenyl]methylamino]-2-oxoethyl]amino]ethyl-(carboxymethyl)amino]acetic acid is sourced from PubChem (CID 89171933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).