N-[3-[[3-[[2-benzamido-3-(furan-2-yl)prop-2-enoyl]amino]-2-hydroxypropyl]amino]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]benzamide

C31H28N4O7 — CID 3821366

About N-[3-[[3-[[2-benzamido-3-(furan-2-yl)prop-2-enoyl]amino]-2-hydroxypropyl]amino]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]benzamide

N-[3-[[3-[[2-benzamido-3-(furan-2-yl)prop-2-enoyl]amino]-2-hydroxypropyl]amino]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 3821366) has the molecular formula C31H28N4O7 and a molecular weight of 568.59 g/mol. Its IUPAC name is N-[3-[[3-[[2-benzamido-3-(furan-2-yl)prop-2-enoyl]amino]-2-hydroxypropyl]amino]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[3-[[3-[[2-benzamido-3-(furan-2-yl)prop-2-enoyl]amino]-2-hydroxypropyl]amino]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]benzamide
• PubChem CID: 3821366
• Molecular Formula: C31H28N4O7
• Molecular Weight: 568.59 g/mol
• Exact Mass: 568.20
• IUPAC Name: N-[3-[[3-[[2-benzamido-3-(furan-2-yl)prop-2-enoyl]amino]-2-hydroxypropyl]amino]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]benzamide
• SMILES: O=C(NCC(O)CNC(=O)C(=Cc1ccco1)NC(=O)c1ccccc1)C(=Cc1ccco1)NC(=O)c1ccccc1
• InChI: InChI=1S/C31H28N4O7/c36-23(19-32-30(39)26(17-24-13-7-15-41-24)34-28(37)21-9-3-1-4-10-21)20-33-31(40)27(18-25-14-8-16-42-25)35-29(38)22-11-5-2-6-12-22/h1-18,23,36H,19-20H2,(H,32,39)(H,33,40)(H,34,37)(H,35,38)
• InChIKey: ILLKVCOASJNYCE-UHFFFAOYSA-N
• XLogP: 2.71
• TPSA: 162.91 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	568.59
LogP ≤ 5	2.71
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-[[3-[[2-benzamido-3-(furan-2-yl)prop-2-enoyl]amino]-2-hydroxypropyl]amino]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]benzamide?

The IUPAC name of N-[3-[[3-[[2-benzamido-3-(furan-2-yl)prop-2-enoyl]amino]-2-hydroxypropyl]amino]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]benzamide (CID 3821366) is N-[3-[[3-[[2-benzamido-3-(furan-2-yl)prop-2-enoyl]amino]-2-hydroxypropyl]amino]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]benzamide.

What is the SMILES notation for N-[3-[[3-[[2-benzamido-3-(furan-2-yl)prop-2-enoyl]amino]-2-hydroxypropyl]amino]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]benzamide?

The canonical SMILES for N-[3-[[3-[[2-benzamido-3-(furan-2-yl)prop-2-enoyl]amino]-2-hydroxypropyl]amino]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]benzamide is O=C(NCC(O)CNC(=O)C(=Cc1ccco1)NC(=O)c1ccccc1)C(=Cc1ccco1)NC(=O)c1ccccc1.

What is the InChIKey of N-[3-[[3-[[2-benzamido-3-(furan-2-yl)prop-2-enoyl]amino]-2-hydroxypropyl]amino]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]benzamide?

The InChIKey is ILLKVCOASJNYCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28N4O7/c36-23(19-32-30(39)26(17-24-13-7-15-41-24)34-28(37)21-9-3-1-4-10-21)20-33-31(40)27(18-25-14-8-16-42-25)35-29(38)22-11-5-2-6-12-22/h1-18,23,36H,19-20H2,(H,32,39)(H,33,40)(H,34,37)(H,35,38).

What are the key properties of N-[3-[[3-[[2-benzamido-3-(furan-2-yl)prop-2-enoyl]amino]-2-hydroxypropyl]amino]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]benzamide?

N-[3-[[3-[[2-benzamido-3-(furan-2-yl)prop-2-enoyl]amino]-2-hydroxypropyl]amino]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 568.59 g/mol, XLogP of 2.71, 12 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[[3-[[2-benzamido-3-(furan-2-yl)prop-2-enoyl]amino]-2-hydroxypropyl]amino]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 3821366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).