(Z)-N-[5-[(11Z)-12-amino-11-[amino-[3-methyl-3-(methylaminomethoxy)butyl]amino]-6H-benzo[c][1]benzazocin-5-yl]-5-oxopentyl]-N-methyl-4-oxobut-2-enamide

C32H44N6O4 — CID 144960929

About (Z)-N-[5-[(11Z)-12-amino-11-[amino-[3-methyl-3-(methylaminomethoxy)butyl]amino]-6H-benzo[c][1]benzazocin-5-yl]-5-oxopentyl]-N-methyl-4-oxobut-2-enamide

(Z)-N-[5-[(11Z)-12-amino-11-[amino-[3-methyl-3-(methylaminomethoxy)butyl]amino]-6H-benzo[c][1]benzazocin-5-yl]-5-oxopentyl]-N-methyl-4-oxobut-2-enamide (PubChem CID 144960929) has the molecular formula C32H44N6O4 and a molecular weight of 576.74 g/mol. Its IUPAC name is (Z)-N-[5-[(11Z)-12-amino-11-[amino-[3-methyl-3-(methylaminomethoxy)butyl]amino]-6H-benzo[c][1]benzazocin-5-yl]-5-oxopentyl]-N-methyl-4-oxobut-2-enamide.

Molecular Properties

• Compound Name: (Z)-N-[5-[(11Z)-12-amino-11-[amino-[3-methyl-3-(methylaminomethoxy)butyl]amino]-6H-benzo[c][1]benzazocin-5-yl]-5-oxopentyl]-N-methyl-4-oxobut-2-enamide
• PubChem CID: 144960929
• Molecular Formula: C32H44N6O4
• Molecular Weight: 576.74 g/mol
• Exact Mass: 576.34
• IUPAC Name: (Z)-N-[5-[(11Z)-12-amino-11-[amino-[3-methyl-3-(methylaminomethoxy)butyl]amino]-6H-benzo[c][1]benzazocin-5-yl]-5-oxopentyl]-N-methyl-4-oxobut-2-enamide
• SMILES: CNCOC(C)(C)CCN(N)/C1=C(\N)c2ccccc2N(C(=O)CCCCN(C)C(=O)/C=C\C=O)Cc2ccccc21
• InChI: InChI=1S/C32H44N6O4/c1-32(2,42-23-35-3)18-20-38(34)31-25-13-6-5-12-24(25)22-37(27-15-8-7-14-26(27)30(31)33)29(41)16-9-10-19-36(4)28(40)17-11-21-39/h5-8,11-15,17,21,35H,9-10,16,18-20,22-23,33-34H2,1-4H3/b17-11-,31-30-
• InChIKey: AMYXZFTXPXOGIE-HGMDAHEZSA-N
• XLogP: 3.24
• TPSA: 134.23 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	576.74
LogP ≤ 5	3.24
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (Z)-N-[5-[(11Z)-12-amino-11-[amino-[3-methyl-3-(methylaminomethoxy)butyl]amino]-6H-benzo[c][1]benzazocin-5-yl]-5-oxopentyl]-N-methyl-4-oxobut-2-enamide?

The IUPAC name of (Z)-N-[5-[(11Z)-12-amino-11-[amino-[3-methyl-3-(methylaminomethoxy)butyl]amino]-6H-benzo[c][1]benzazocin-5-yl]-5-oxopentyl]-N-methyl-4-oxobut-2-enamide (CID 144960929) is (Z)-N-[5-[(11Z)-12-amino-11-[amino-[3-methyl-3-(methylaminomethoxy)butyl]amino]-6H-benzo[c][1]benzazocin-5-yl]-5-oxopentyl]-N-methyl-4-oxobut-2-enamide.

What is the SMILES notation for (Z)-N-[5-[(11Z)-12-amino-11-[amino-[3-methyl-3-(methylaminomethoxy)butyl]amino]-6H-benzo[c][1]benzazocin-5-yl]-5-oxopentyl]-N-methyl-4-oxobut-2-enamide?

The canonical SMILES for (Z)-N-[5-[(11Z)-12-amino-11-[amino-[3-methyl-3-(methylaminomethoxy)butyl]amino]-6H-benzo[c][1]benzazocin-5-yl]-5-oxopentyl]-N-methyl-4-oxobut-2-enamide is CNCOC(C)(C)CCN(N)/C1=C(\N)c2ccccc2N(C(=O)CCCCN(C)C(=O)/C=C\C=O)Cc2ccccc21.

What is the InChIKey of (Z)-N-[5-[(11Z)-12-amino-11-[amino-[3-methyl-3-(methylaminomethoxy)butyl]amino]-6H-benzo[c][1]benzazocin-5-yl]-5-oxopentyl]-N-methyl-4-oxobut-2-enamide?

The InChIKey is AMYXZFTXPXOGIE-HGMDAHEZSA-N. The full InChI is InChI=1S/C32H44N6O4/c1-32(2,42-23-35-3)18-20-38(34)31-25-13-6-5-12-24(25)22-37(27-15-8-7-14-26(27)30(31)33)29(41)16-9-10-19-36(4)28(40)17-11-21-39/h5-8,11-15,17,21,35H,9-10,16,18-20,22-23,33-34H2,1-4H3/b17-11-,31-30-.

What are the key properties of (Z)-N-[5-[(11Z)-12-amino-11-[amino-[3-methyl-3-(methylaminomethoxy)butyl]amino]-6H-benzo[c][1]benzazocin-5-yl]-5-oxopentyl]-N-methyl-4-oxobut-2-enamide?

(Z)-N-[5-[(11Z)-12-amino-11-[amino-[3-methyl-3-(methylaminomethoxy)butyl]amino]-6H-benzo[c][1]benzazocin-5-yl]-5-oxopentyl]-N-methyl-4-oxobut-2-enamide has a molecular weight of 576.74 g/mol, XLogP of 3.24, 14 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-N-[5-[(11Z)-12-amino-11-[amino-[3-methyl-3-(methylaminomethoxy)butyl]amino]-6H-benzo[c][1]benzazocin-5-yl]-5-oxopentyl]-N-methyl-4-oxobut-2-enamide is sourced from PubChem (CID 144960929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).