4-amino-N-[(Z)-2-amino-3-[amino-[2-[2-[2-[3-formyl-2-[[methyl(1-oxopentan-2-yl)amino]methyl]anilino]-2-oxoethoxy]ethylamino]ethyl]amino]prop-2-enyl]benzamide

C30H44N8O5 — CID 166715065

About 4-amino-N-[(Z)-2-amino-3-[amino-[2-[2-[2-[3-formyl-2-[[methyl(1-oxopentan-2-yl)amino]methyl]anilino]-2-oxoethoxy]ethylamino]ethyl]amino]prop-2-enyl]benzamide

4-amino-N-[(Z)-2-amino-3-[amino-[2-[2-[2-[3-formyl-2-[[methyl(1-oxopentan-2-yl)amino]methyl]anilino]-2-oxoethoxy]ethylamino]ethyl]amino]prop-2-enyl]benzamide (PubChem CID 166715065) has the molecular formula C30H44N8O5 and a molecular weight of 596.73 g/mol. Its IUPAC name is 4-amino-N-[(Z)-2-amino-3-[amino-[2-[2-[2-[3-formyl-2-[[methyl(1-oxopentan-2-yl)amino]methyl]anilino]-2-oxoethoxy]ethylamino]ethyl]amino]prop-2-enyl]benzamide.

Molecular Properties

• Compound Name: 4-amino-N-[(Z)-2-amino-3-[amino-[2-[2-[2-[3-formyl-2-[[methyl(1-oxopentan-2-yl)amino]methyl]anilino]-2-oxoethoxy]ethylamino]ethyl]amino]prop-2-enyl]benzamide
• PubChem CID: 166715065
• Molecular Formula: C30H44N8O5
• Molecular Weight: 596.73 g/mol
• Exact Mass: 596.34
• IUPAC Name: 4-amino-N-[(Z)-2-amino-3-[amino-[2-[2-[2-[3-formyl-2-[[methyl(1-oxopentan-2-yl)amino]methyl]anilino]-2-oxoethoxy]ethylamino]ethyl]amino]prop-2-enyl]benzamide
• SMILES: CCCC(C=O)N(C)Cc1c(C=O)cccc1NC(=O)COCCNCCN(N)/C=C(\N)CNC(=O)c1ccc(N)cc1
• InChI: InChI=1S/C30H44N8O5/c1-3-5-26(20-40)37(2)18-27-23(19-39)6-4-7-28(27)36-29(41)21-43-15-13-34-12-14-38(33)17-25(32)16-35-30(42)22-8-10-24(31)11-9-22/h4,6-11,17,19-20,26,34H,3,5,12-16,18,21,31-33H2,1-2H3,(H,35,42)(H,36,41)/b25-17-
• InChIKey: VVVHLZQDQYJDPD-UQQQWYQISA-N
• XLogP: 0.83
• TPSA: 198.14 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 20
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	596.73
LogP ≤ 5	0.83
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[(Z)-2-amino-3-[amino-[2-[2-[2-[3-formyl-2-[[methyl(1-oxopentan-2-yl)amino]methyl]anilino]-2-oxoethoxy]ethylamino]ethyl]amino]prop-2-enyl]benzamide?

The IUPAC name of 4-amino-N-[(Z)-2-amino-3-[amino-[2-[2-[2-[3-formyl-2-[[methyl(1-oxopentan-2-yl)amino]methyl]anilino]-2-oxoethoxy]ethylamino]ethyl]amino]prop-2-enyl]benzamide (CID 166715065) is 4-amino-N-[(Z)-2-amino-3-[amino-[2-[2-[2-[3-formyl-2-[[methyl(1-oxopentan-2-yl)amino]methyl]anilino]-2-oxoethoxy]ethylamino]ethyl]amino]prop-2-enyl]benzamide.

What is the SMILES notation for 4-amino-N-[(Z)-2-amino-3-[amino-[2-[2-[2-[3-formyl-2-[[methyl(1-oxopentan-2-yl)amino]methyl]anilino]-2-oxoethoxy]ethylamino]ethyl]amino]prop-2-enyl]benzamide?

The canonical SMILES for 4-amino-N-[(Z)-2-amino-3-[amino-[2-[2-[2-[3-formyl-2-[[methyl(1-oxopentan-2-yl)amino]methyl]anilino]-2-oxoethoxy]ethylamino]ethyl]amino]prop-2-enyl]benzamide is CCCC(C=O)N(C)Cc1c(C=O)cccc1NC(=O)COCCNCCN(N)/C=C(\N)CNC(=O)c1ccc(N)cc1.

What is the InChIKey of 4-amino-N-[(Z)-2-amino-3-[amino-[2-[2-[2-[3-formyl-2-[[methyl(1-oxopentan-2-yl)amino]methyl]anilino]-2-oxoethoxy]ethylamino]ethyl]amino]prop-2-enyl]benzamide?

The InChIKey is VVVHLZQDQYJDPD-UQQQWYQISA-N. The full InChI is InChI=1S/C30H44N8O5/c1-3-5-26(20-40)37(2)18-27-23(19-39)6-4-7-28(27)36-29(41)21-43-15-13-34-12-14-38(33)17-25(32)16-35-30(42)22-8-10-24(31)11-9-22/h4,6-11,17,19-20,26,34H,3,5,12-16,18,21,31-33H2,1-2H3,(H,35,42)(H,36,41)/b25-17-.

What are the key properties of 4-amino-N-[(Z)-2-amino-3-[amino-[2-[2-[2-[3-formyl-2-[[methyl(1-oxopentan-2-yl)amino]methyl]anilino]-2-oxoethoxy]ethylamino]ethyl]amino]prop-2-enyl]benzamide?

4-amino-N-[(Z)-2-amino-3-[amino-[2-[2-[2-[3-formyl-2-[[methyl(1-oxopentan-2-yl)amino]methyl]anilino]-2-oxoethoxy]ethylamino]ethyl]amino]prop-2-enyl]benzamide has a molecular weight of 596.73 g/mol, XLogP of 0.83, 20 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-N-[(Z)-2-amino-3-[amino-[2-[2-[2-[3-formyl-2-[[methyl(1-oxopentan-2-yl)amino]methyl]anilino]-2-oxoethoxy]ethylamino]ethyl]amino]prop-2-enyl]benzamide is sourced from PubChem (CID 166715065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).