(2R)-2-acetamido-N-[(2S)-1-[2-(2-azidoethoxy)ethylamino]-1,4-dioxo-4-(2-piperazin-1-ylethylamino)butan-2-yl]-N'-(2-piperazin-1-ylethyl)butanediamide

C26H48N12O6 — CID 59561991

About (2R)-2-acetamido-N-[(2S)-1-[2-(2-azidoethoxy)ethylamino]-1,4-dioxo-4-(2-piperazin-1-ylethylamino)butan-2-yl]-N'-(2-piperazin-1-ylethyl)butanediamide

(2R)-2-acetamido-N-[(2S)-1-[2-(2-azidoethoxy)ethylamino]-1,4-dioxo-4-(2-piperazin-1-ylethylamino)butan-2-yl]-N'-(2-piperazin-1-ylethyl)butanediamide (PubChem CID 59561991) has the molecular formula C26H48N12O6 and a molecular weight of 624.75 g/mol. Its IUPAC name is (2R)-2-acetamido-N-[(2S)-1-[2-(2-azidoethoxy)ethylamino]-1,4-dioxo-4-(2-piperazin-1-ylethylamino)butan-2-yl]-N'-(2-piperazin-1-ylethyl)butanediamide.

Molecular Properties

• Compound Name: (2R)-2-acetamido-N-[(2S)-1-[2-(2-azidoethoxy)ethylamino]-1,4-dioxo-4-(2-piperazin-1-ylethylamino)butan-2-yl]-N'-(2-piperazin-1-ylethyl)butanediamide
• PubChem CID: 59561991
• Molecular Formula: C26H48N12O6
• Molecular Weight: 624.75 g/mol
• Exact Mass: 624.38
• IUPAC Name: (2R)-2-acetamido-N-[(2S)-1-[2-(2-azidoethoxy)ethylamino]-1,4-dioxo-4-(2-piperazin-1-ylethylamino)butan-2-yl]-N'-(2-piperazin-1-ylethyl)butanediamide
• SMILES: CC(=O)N[C@H](CC(=O)NCCN1CCNCC1)C(=O)N[C@@H](CC(=O)NCCN1CCNCC1)C(=O)NCCOCCN=[N+]=[N-]
• InChI: InChI=1S/C26H48N12O6/c1-20(39)34-22(19-24(41)31-7-15-38-12-4-29-5-13-38)26(43)35-21(25(42)32-8-16-44-17-9-33-36-27)18-23(40)30-6-14-37-10-2-28-3-11-37/h21-22,28-29H,2-19H2,1H3,(H,30,40)(H,31,41)(H,32,42)(H,34,39)(H,35,43)/t21-,22+/m0/s1
• InChIKey: NFRPPBJYJJOREA-FCHUYYIVSA-N
• XLogP: -3.76
• TPSA: 234.03 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 11
• Rotatable Bonds: 20
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	624.75
LogP ≤ 5	-3.76
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	11

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 (2R)-2-acetamido-N-[(2S)-1-[2-(2-azidoethoxy)ethylamino]-1,4-dioxo-4-(2-piperazin-1-ylethylamino)butan-2-yl]-N'-(2-piperazin-1-ylethyl)butanediamide?

The IUPAC name of (2R)-2-acetamido-N-[(2S)-1-[2-(2-azidoethoxy)ethylamino]-1,4-dioxo-4-(2-piperazin-1-ylethylamino)butan-2-yl]-N'-(2-piperazin-1-ylethyl)butanediamide (CID 59561991) is (2R)-2-acetamido-N-[(2S)-1-[2-(2-azidoethoxy)ethylamino]-1,4-dioxo-4-(2-piperazin-1-ylethylamino)butan-2-yl]-N'-(2-piperazin-1-ylethyl)butanediamide.

What is the SMILES notation for (2R)-2-acetamido-N-[(2S)-1-[2-(2-azidoethoxy)ethylamino]-1,4-dioxo-4-(2-piperazin-1-ylethylamino)butan-2-yl]-N'-(2-piperazin-1-ylethyl)butanediamide?

The canonical SMILES for (2R)-2-acetamido-N-[(2S)-1-[2-(2-azidoethoxy)ethylamino]-1,4-dioxo-4-(2-piperazin-1-ylethylamino)butan-2-yl]-N'-(2-piperazin-1-ylethyl)butanediamide is CC(=O)N[C@H](CC(=O)NCCN1CCNCC1)C(=O)N[C@@H](CC(=O)NCCN1CCNCC1)C(=O)NCCOCCN=[N+]=[N-].

What is the InChIKey of (2R)-2-acetamido-N-[(2S)-1-[2-(2-azidoethoxy)ethylamino]-1,4-dioxo-4-(2-piperazin-1-ylethylamino)butan-2-yl]-N'-(2-piperazin-1-ylethyl)butanediamide?

The InChIKey is NFRPPBJYJJOREA-FCHUYYIVSA-N. The full InChI is InChI=1S/C26H48N12O6/c1-20(39)34-22(19-24(41)31-7-15-38-12-4-29-5-13-38)26(43)35-21(25(42)32-8-16-44-17-9-33-36-27)18-23(40)30-6-14-37-10-2-28-3-11-37/h21-22,28-29H,2-19H2,1H3,(H,30,40)(H,31,41)(H,32,42)(H,34,39)(H,35,43)/t21-,22+/m0/s1.

What are the key properties of (2R)-2-acetamido-N-[(2S)-1-[2-(2-azidoethoxy)ethylamino]-1,4-dioxo-4-(2-piperazin-1-ylethylamino)butan-2-yl]-N'-(2-piperazin-1-ylethyl)butanediamide?

(2R)-2-acetamido-N-[(2S)-1-[2-(2-azidoethoxy)ethylamino]-1,4-dioxo-4-(2-piperazin-1-ylethylamino)butan-2-yl]-N'-(2-piperazin-1-ylethyl)butanediamide has a molecular weight of 624.75 g/mol, XLogP of -3.76, 20 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-acetamido-N-[(2S)-1-[2-(2-azidoethoxy)ethylamino]-1,4-dioxo-4-(2-piperazin-1-ylethylamino)butan-2-yl]-N'-(2-piperazin-1-ylethyl)butanediamide is sourced from PubChem (CID 59561991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).