N-[1-[3-[[3-(4-hydroxyanilino)-3-oxopropyl]amino]-3-oxopropoxy]-2-[[3-oxo-3-(3-oxopropylamino)propoxy]methyl]-3-(3-oxopropoxy)propan-2-yl]-6-methyl-5-oxoheptanamide

C33H50N4O11 — CID 170584791

About N-[1-[3-[[3-(4-hydroxyanilino)-3-oxopropyl]amino]-3-oxopropoxy]-2-[[3-oxo-3-(3-oxopropylamino)propoxy]methyl]-3-(3-oxopropoxy)propan-2-yl]-6-methyl-5-oxoheptanamide

N-[1-[3-[[3-(4-hydroxyanilino)-3-oxopropyl]amino]-3-oxopropoxy]-2-[[3-oxo-3-(3-oxopropylamino)propoxy]methyl]-3-(3-oxopropoxy)propan-2-yl]-6-methyl-5-oxoheptanamide (PubChem CID 170584791) has the molecular formula C33H50N4O11 and a molecular weight of 678.78 g/mol. Its IUPAC name is N-[1-[3-[[3-(4-hydroxyanilino)-3-oxopropyl]amino]-3-oxopropoxy]-2-[[3-oxo-3-(3-oxopropylamino)propoxy]methyl]-3-(3-oxopropoxy)propan-2-yl]-6-methyl-5-oxoheptanamide.

Molecular Properties

• Compound Name: N-[1-[3-[[3-(4-hydroxyanilino)-3-oxopropyl]amino]-3-oxopropoxy]-2-[[3-oxo-3-(3-oxopropylamino)propoxy]methyl]-3-(3-oxopropoxy)propan-2-yl]-6-methyl-5-oxoheptanamide
• PubChem CID: 170584791
• Molecular Formula: C33H50N4O11
• Molecular Weight: 678.78 g/mol
• Exact Mass: 678.35
• IUPAC Name: N-[1-[3-[[3-(4-hydroxyanilino)-3-oxopropyl]amino]-3-oxopropoxy]-2-[[3-oxo-3-(3-oxopropylamino)propoxy]methyl]-3-(3-oxopropoxy)propan-2-yl]-6-methyl-5-oxoheptanamide
• SMILES: CC(C)C(=O)CCCC(=O)NC(COCCC=O)(COCCC(=O)NCCC=O)COCCC(=O)NCCC(=O)Nc1ccc(O)cc1
• InChI: InChI=1S/C33H50N4O11/c1-25(2)28(41)6-3-7-32(45)37-33(22-46-19-5-18-39,23-47-20-13-29(42)34-15-4-17-38)24-48-21-14-30(43)35-16-12-31(44)36-26-8-10-27(40)11-9-26/h8-11,17-18,25,40H,3-7,12-16,19-24H2,1-2H3,(H,34,42)(H,35,43)(H,36,44)(H,37,45)
• InChIKey: IWFWPTNKBFHRJG-UHFFFAOYSA-N
• XLogP: 1.21
• TPSA: 215.53 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 28
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	678.78
LogP ≤ 5	1.21
H-Bond Donors ≤ 5	5
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': 'hydroquinone', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[1-[3-[[3-(4-hydroxyanilino)-3-oxopropyl]amino]-3-oxopropoxy]-2-[[3-oxo-3-(3-oxopropylamino)propoxy]methyl]-3-(3-oxopropoxy)propan-2-yl]-6-methyl-5-oxoheptanamide?

The IUPAC name of N-[1-[3-[[3-(4-hydroxyanilino)-3-oxopropyl]amino]-3-oxopropoxy]-2-[[3-oxo-3-(3-oxopropylamino)propoxy]methyl]-3-(3-oxopropoxy)propan-2-yl]-6-methyl-5-oxoheptanamide (CID 170584791) is N-[1-[3-[[3-(4-hydroxyanilino)-3-oxopropyl]amino]-3-oxopropoxy]-2-[[3-oxo-3-(3-oxopropylamino)propoxy]methyl]-3-(3-oxopropoxy)propan-2-yl]-6-methyl-5-oxoheptanamide.

What is the SMILES notation for N-[1-[3-[[3-(4-hydroxyanilino)-3-oxopropyl]amino]-3-oxopropoxy]-2-[[3-oxo-3-(3-oxopropylamino)propoxy]methyl]-3-(3-oxopropoxy)propan-2-yl]-6-methyl-5-oxoheptanamide?

The canonical SMILES for N-[1-[3-[[3-(4-hydroxyanilino)-3-oxopropyl]amino]-3-oxopropoxy]-2-[[3-oxo-3-(3-oxopropylamino)propoxy]methyl]-3-(3-oxopropoxy)propan-2-yl]-6-methyl-5-oxoheptanamide is CC(C)C(=O)CCCC(=O)NC(COCCC=O)(COCCC(=O)NCCC=O)COCCC(=O)NCCC(=O)Nc1ccc(O)cc1.

What is the InChIKey of N-[1-[3-[[3-(4-hydroxyanilino)-3-oxopropyl]amino]-3-oxopropoxy]-2-[[3-oxo-3-(3-oxopropylamino)propoxy]methyl]-3-(3-oxopropoxy)propan-2-yl]-6-methyl-5-oxoheptanamide?

The InChIKey is IWFWPTNKBFHRJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H50N4O11/c1-25(2)28(41)6-3-7-32(45)37-33(22-46-19-5-18-39,23-47-20-13-29(42)34-15-4-17-38)24-48-21-14-30(43)35-16-12-31(44)36-26-8-10-27(40)11-9-26/h8-11,17-18,25,40H,3-7,12-16,19-24H2,1-2H3,(H,34,42)(H,35,43)(H,36,44)(H,37,45).

What are the key properties of N-[1-[3-[[3-(4-hydroxyanilino)-3-oxopropyl]amino]-3-oxopropoxy]-2-[[3-oxo-3-(3-oxopropylamino)propoxy]methyl]-3-(3-oxopropoxy)propan-2-yl]-6-methyl-5-oxoheptanamide?

N-[1-[3-[[3-(4-hydroxyanilino)-3-oxopropyl]amino]-3-oxopropoxy]-2-[[3-oxo-3-(3-oxopropylamino)propoxy]methyl]-3-(3-oxopropoxy)propan-2-yl]-6-methyl-5-oxoheptanamide has a molecular weight of 678.78 g/mol, XLogP of 1.21, 28 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[3-[[3-(4-hydroxyanilino)-3-oxopropyl]amino]-3-oxopropoxy]-2-[[3-oxo-3-(3-oxopropylamino)propoxy]methyl]-3-(3-oxopropoxy)propan-2-yl]-6-methyl-5-oxoheptanamide is sourced from PubChem (CID 170584791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).