(Z)-N-[(2S)-4-(chloroamino)-1-[[4-(methylaminomethyl)piperazin-1-yl]methylamino]-1-oxobutan-2-yl]octadec-9-enamide

C29H57ClN6O2 — CID 58668201

About (Z)-N-[(2S)-4-(chloroamino)-1-[[4-(methylaminomethyl)piperazin-1-yl]methylamino]-1-oxobutan-2-yl]octadec-9-enamide

(Z)-N-[(2S)-4-(chloroamino)-1-[[4-(methylaminomethyl)piperazin-1-yl]methylamino]-1-oxobutan-2-yl]octadec-9-enamide (PubChem CID 58668201) has the molecular formula C29H57ClN6O2 and a molecular weight of 557.27 g/mol. Its IUPAC name is (Z)-N-[(2S)-4-(chloroamino)-1-[[4-(methylaminomethyl)piperazin-1-yl]methylamino]-1-oxobutan-2-yl]octadec-9-enamide.

Molecular Properties

• Compound Name: (Z)-N-[(2S)-4-(chloroamino)-1-[[4-(methylaminomethyl)piperazin-1-yl]methylamino]-1-oxobutan-2-yl]octadec-9-enamide
• PubChem CID: 58668201
• Molecular Formula: C29H57ClN6O2
• Molecular Weight: 557.27 g/mol
• Exact Mass: 556.42
• IUPAC Name: (Z)-N-[(2S)-4-(chloroamino)-1-[[4-(methylaminomethyl)piperazin-1-yl]methylamino]-1-oxobutan-2-yl]octadec-9-enamide
• SMILES: CCCCCCCC/C=C\CCCCCCCC(=O)N[C@@H](CCNCl)C(=O)NCN1CCN(CNC)CC1
• InChI: InChI=1S/C29H57ClN6O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-28(37)34-27(19-20-33-30)29(38)32-26-36-23-21-35(22-24-36)25-31-2/h10-11,27,31,33H,3-9,12-26H2,1-2H3,(H,32,38)(H,34,37)/b11-10-/t27-/m0/s1
• InChIKey: KMWZUSBCFYKFAD-UZFIPDPJSA-N
• XLogP: 4.51
• TPSA: 88.74 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 24
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.27
LogP ≤ 5	4.51
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (Z)-N-[(2S)-4-(chloroamino)-1-[[4-(methylaminomethyl)piperazin-1-yl]methylamino]-1-oxobutan-2-yl]octadec-9-enamide?

The IUPAC name of (Z)-N-[(2S)-4-(chloroamino)-1-[[4-(methylaminomethyl)piperazin-1-yl]methylamino]-1-oxobutan-2-yl]octadec-9-enamide (CID 58668201) is (Z)-N-[(2S)-4-(chloroamino)-1-[[4-(methylaminomethyl)piperazin-1-yl]methylamino]-1-oxobutan-2-yl]octadec-9-enamide.

What is the SMILES notation for (Z)-N-[(2S)-4-(chloroamino)-1-[[4-(methylaminomethyl)piperazin-1-yl]methylamino]-1-oxobutan-2-yl]octadec-9-enamide?

The canonical SMILES for (Z)-N-[(2S)-4-(chloroamino)-1-[[4-(methylaminomethyl)piperazin-1-yl]methylamino]-1-oxobutan-2-yl]octadec-9-enamide is CCCCCCCC/C=C\CCCCCCCC(=O)N[C@@H](CCNCl)C(=O)NCN1CCN(CNC)CC1.

What is the InChIKey of (Z)-N-[(2S)-4-(chloroamino)-1-[[4-(methylaminomethyl)piperazin-1-yl]methylamino]-1-oxobutan-2-yl]octadec-9-enamide?

The InChIKey is KMWZUSBCFYKFAD-UZFIPDPJSA-N. The full InChI is InChI=1S/C29H57ClN6O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-28(37)34-27(19-20-33-30)29(38)32-26-36-23-21-35(22-24-36)25-31-2/h10-11,27,31,33H,3-9,12-26H2,1-2H3,(H,32,38)(H,34,37)/b11-10-/t27-/m0/s1.

What are the key properties of (Z)-N-[(2S)-4-(chloroamino)-1-[[4-(methylaminomethyl)piperazin-1-yl]methylamino]-1-oxobutan-2-yl]octadec-9-enamide?

(Z)-N-[(2S)-4-(chloroamino)-1-[[4-(methylaminomethyl)piperazin-1-yl]methylamino]-1-oxobutan-2-yl]octadec-9-enamide has a molecular weight of 557.27 g/mol, XLogP of 4.51, 24 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-N-[(2S)-4-(chloroamino)-1-[[4-(methylaminomethyl)piperazin-1-yl]methylamino]-1-oxobutan-2-yl]octadec-9-enamide is sourced from PubChem (CID 58668201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).