(2S)-2-acetamido-N'-[2-(2-aminoethylamino)ethyl]-N-[(2R)-1-[2-[2-(2-azidoethoxy)ethoxy]ethylamino]-4-methyl-1-oxopentan-2-yl]butanediamide

C22H43N9O6 — CID 59561939

About (2S)-2-acetamido-N'-[2-(2-aminoethylamino)ethyl]-N-[(2R)-1-[2-[2-(2-azidoethoxy)ethoxy]ethylamino]-4-methyl-1-oxopentan-2-yl]butanediamide

(2S)-2-acetamido-N'-[2-(2-aminoethylamino)ethyl]-N-[(2R)-1-[2-[2-(2-azidoethoxy)ethoxy]ethylamino]-4-methyl-1-oxopentan-2-yl]butanediamide (PubChem CID 59561939) has the molecular formula C22H43N9O6 and a molecular weight of 529.64 g/mol. Its IUPAC name is (2S)-2-acetamido-N'-[2-(2-aminoethylamino)ethyl]-N-[(2R)-1-[2-[2-(2-azidoethoxy)ethoxy]ethylamino]-4-methyl-1-oxopentan-2-yl]butanediamide.

Molecular Properties

• Compound Name: (2S)-2-acetamido-N'-[2-(2-aminoethylamino)ethyl]-N-[(2R)-1-[2-[2-(2-azidoethoxy)ethoxy]ethylamino]-4-methyl-1-oxopentan-2-yl]butanediamide
• PubChem CID: 59561939
• Molecular Formula: C22H43N9O6
• Molecular Weight: 529.64 g/mol
• Exact Mass: 529.33
• IUPAC Name: (2S)-2-acetamido-N'-[2-(2-aminoethylamino)ethyl]-N-[(2R)-1-[2-[2-(2-azidoethoxy)ethoxy]ethylamino]-4-methyl-1-oxopentan-2-yl]butanediamide
• SMILES: CC(=O)N[C@@H](CC(=O)NCCNCCN)C(=O)N[C@H](CC(C)C)C(=O)NCCOCCOCCN=[N+]=[N-]
• InChI: InChI=1S/C22H43N9O6/c1-16(2)14-18(21(34)27-8-10-36-12-13-37-11-9-28-31-24)30-22(35)19(29-17(3)32)15-20(33)26-7-6-25-5-4-23/h16,18-19,25H,4-15,23H2,1-3H3,(H,26,33)(H,27,34)(H,29,32)(H,30,35)/t18-,19+/m1/s1
• InChIKey: SSFAQVJYEGAVBM-MOPGFXCFSA-N
• XLogP: -1.46
• TPSA: 221.67 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 22
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.64
LogP ≤ 5	-1.46
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-acetamido-N'-[2-(2-aminoethylamino)ethyl]-N-[(2R)-1-[2-[2-(2-azidoethoxy)ethoxy]ethylamino]-4-methyl-1-oxopentan-2-yl]butanediamide?

The IUPAC name of (2S)-2-acetamido-N'-[2-(2-aminoethylamino)ethyl]-N-[(2R)-1-[2-[2-(2-azidoethoxy)ethoxy]ethylamino]-4-methyl-1-oxopentan-2-yl]butanediamide (CID 59561939) is (2S)-2-acetamido-N'-[2-(2-aminoethylamino)ethyl]-N-[(2R)-1-[2-[2-(2-azidoethoxy)ethoxy]ethylamino]-4-methyl-1-oxopentan-2-yl]butanediamide.

What is the SMILES notation for (2S)-2-acetamido-N'-[2-(2-aminoethylamino)ethyl]-N-[(2R)-1-[2-[2-(2-azidoethoxy)ethoxy]ethylamino]-4-methyl-1-oxopentan-2-yl]butanediamide?

The canonical SMILES for (2S)-2-acetamido-N'-[2-(2-aminoethylamino)ethyl]-N-[(2R)-1-[2-[2-(2-azidoethoxy)ethoxy]ethylamino]-4-methyl-1-oxopentan-2-yl]butanediamide is CC(=O)N[C@@H](CC(=O)NCCNCCN)C(=O)N[C@H](CC(C)C)C(=O)NCCOCCOCCN=[N+]=[N-].

What is the InChIKey of (2S)-2-acetamido-N'-[2-(2-aminoethylamino)ethyl]-N-[(2R)-1-[2-[2-(2-azidoethoxy)ethoxy]ethylamino]-4-methyl-1-oxopentan-2-yl]butanediamide?

The InChIKey is SSFAQVJYEGAVBM-MOPGFXCFSA-N. The full InChI is InChI=1S/C22H43N9O6/c1-16(2)14-18(21(34)27-8-10-36-12-13-37-11-9-28-31-24)30-22(35)19(29-17(3)32)15-20(33)26-7-6-25-5-4-23/h16,18-19,25H,4-15,23H2,1-3H3,(H,26,33)(H,27,34)(H,29,32)(H,30,35)/t18-,19+/m1/s1.

What are the key properties of (2S)-2-acetamido-N'-[2-(2-aminoethylamino)ethyl]-N-[(2R)-1-[2-[2-(2-azidoethoxy)ethoxy]ethylamino]-4-methyl-1-oxopentan-2-yl]butanediamide?

(2S)-2-acetamido-N'-[2-(2-aminoethylamino)ethyl]-N-[(2R)-1-[2-[2-(2-azidoethoxy)ethoxy]ethylamino]-4-methyl-1-oxopentan-2-yl]butanediamide has a molecular weight of 529.64 g/mol, XLogP of -1.46, 22 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-acetamido-N'-[2-(2-aminoethylamino)ethyl]-N-[(2R)-1-[2-[2-(2-azidoethoxy)ethoxy]ethylamino]-4-methyl-1-oxopentan-2-yl]butanediamide is sourced from PubChem (CID 59561939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).