(2S)-2-[(3R)-3-acetamido-5-methyl-2-oxohexyl]-N'-[2-(2-aminoethylamino)ethyl]-N-[2-(2-azidoethoxy)ethyl]butanediamide

C21H40N8O5 — CID 161054073

About (2S)-2-[(3R)-3-acetamido-5-methyl-2-oxohexyl]-N'-[2-(2-aminoethylamino)ethyl]-N-[2-(2-azidoethoxy)ethyl]butanediamide

(2S)-2-[(3R)-3-acetamido-5-methyl-2-oxohexyl]-N'-[2-(2-aminoethylamino)ethyl]-N-[2-(2-azidoethoxy)ethyl]butanediamide (PubChem CID 161054073) has the molecular formula C21H40N8O5 and a molecular weight of 484.60 g/mol. Its IUPAC name is (2S)-2-[(3R)-3-acetamido-5-methyl-2-oxohexyl]-N'-[2-(2-aminoethylamino)ethyl]-N-[2-(2-azidoethoxy)ethyl]butanediamide.

Molecular Properties

• Compound Name: (2S)-2-[(3R)-3-acetamido-5-methyl-2-oxohexyl]-N'-[2-(2-aminoethylamino)ethyl]-N-[2-(2-azidoethoxy)ethyl]butanediamide
• PubChem CID: 161054073
• Molecular Formula: C21H40N8O5
• Molecular Weight: 484.60 g/mol
• Exact Mass: 484.31
• IUPAC Name: (2S)-2-[(3R)-3-acetamido-5-methyl-2-oxohexyl]-N'-[2-(2-aminoethylamino)ethyl]-N-[2-(2-azidoethoxy)ethyl]butanediamide
• SMILES: CC(=O)N[C@H](CC(C)C)C(=O)C[C@@H](CC(=O)NCCNCCN)C(=O)NCCOCCN=[N+]=[N-]
• InChI: InChI=1S/C21H40N8O5/c1-15(2)12-18(28-16(3)30)19(31)13-17(14-20(32)25-7-6-24-5-4-22)21(33)26-8-10-34-11-9-27-29-23/h15,17-18,24H,4-14,22H2,1-3H3,(H,25,32)(H,26,33)(H,28,30)/t17-,18+/m0/s1
• InChIKey: QAHBFPKDFHBTLQ-ZWKOTPCHSA-N
• XLogP: -0.39
• TPSA: 200.41 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 20
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	484.60
LogP ≤ 5	-0.39
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

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-[(3R)-3-acetamido-5-methyl-2-oxohexyl]-N'-[2-(2-aminoethylamino)ethyl]-N-[2-(2-azidoethoxy)ethyl]butanediamide?

The IUPAC name of (2S)-2-[(3R)-3-acetamido-5-methyl-2-oxohexyl]-N'-[2-(2-aminoethylamino)ethyl]-N-[2-(2-azidoethoxy)ethyl]butanediamide (CID 161054073) is (2S)-2-[(3R)-3-acetamido-5-methyl-2-oxohexyl]-N'-[2-(2-aminoethylamino)ethyl]-N-[2-(2-azidoethoxy)ethyl]butanediamide.

What is the SMILES notation for (2S)-2-[(3R)-3-acetamido-5-methyl-2-oxohexyl]-N'-[2-(2-aminoethylamino)ethyl]-N-[2-(2-azidoethoxy)ethyl]butanediamide?

The canonical SMILES for (2S)-2-[(3R)-3-acetamido-5-methyl-2-oxohexyl]-N'-[2-(2-aminoethylamino)ethyl]-N-[2-(2-azidoethoxy)ethyl]butanediamide is CC(=O)N[C@H](CC(C)C)C(=O)C[C@@H](CC(=O)NCCNCCN)C(=O)NCCOCCN=[N+]=[N-].

What is the InChIKey of (2S)-2-[(3R)-3-acetamido-5-methyl-2-oxohexyl]-N'-[2-(2-aminoethylamino)ethyl]-N-[2-(2-azidoethoxy)ethyl]butanediamide?

The InChIKey is QAHBFPKDFHBTLQ-ZWKOTPCHSA-N. The full InChI is InChI=1S/C21H40N8O5/c1-15(2)12-18(28-16(3)30)19(31)13-17(14-20(32)25-7-6-24-5-4-22)21(33)26-8-10-34-11-9-27-29-23/h15,17-18,24H,4-14,22H2,1-3H3,(H,25,32)(H,26,33)(H,28,30)/t17-,18+/m0/s1.

What are the key properties of (2S)-2-[(3R)-3-acetamido-5-methyl-2-oxohexyl]-N'-[2-(2-aminoethylamino)ethyl]-N-[2-(2-azidoethoxy)ethyl]butanediamide?

(2S)-2-[(3R)-3-acetamido-5-methyl-2-oxohexyl]-N'-[2-(2-aminoethylamino)ethyl]-N-[2-(2-azidoethoxy)ethyl]butanediamide has a molecular weight of 484.60 g/mol, XLogP of -0.39, 20 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(3R)-3-acetamido-5-methyl-2-oxohexyl]-N'-[2-(2-aminoethylamino)ethyl]-N-[2-(2-azidoethoxy)ethyl]butanediamide is sourced from PubChem (CID 161054073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).