benzyl 2-[[2-(furan-2-carbonylamino)-3-(3-nitrophenyl)prop-2-enoyl]amino]-4-methylpentanoate

C27H27N3O7 — CID 2885205

About benzyl 2-[[2-(furan-2-carbonylamino)-3-(3-nitrophenyl)prop-2-enoyl]amino]-4-methylpentanoate

benzyl 2-[[2-(furan-2-carbonylamino)-3-(3-nitrophenyl)prop-2-enoyl]amino]-4-methylpentanoate (PubChem CID 2885205) has the molecular formula C27H27N3O7 and a molecular weight of 505.53 g/mol. Its IUPAC name is benzyl 2-[[2-(furan-2-carbonylamino)-3-(3-nitrophenyl)prop-2-enoyl]amino]-4-methylpentanoate.

Molecular Properties

• Compound Name: benzyl 2-[[2-(furan-2-carbonylamino)-3-(3-nitrophenyl)prop-2-enoyl]amino]-4-methylpentanoate
• PubChem CID: 2885205
• Molecular Formula: C27H27N3O7
• Molecular Weight: 505.53 g/mol
• Exact Mass: 505.18
• IUPAC Name: benzyl 2-[[2-(furan-2-carbonylamino)-3-(3-nitrophenyl)prop-2-enoyl]amino]-4-methylpentanoate
• SMILES: CC(C)CC(NC(=O)C(=Cc1cccc([N+](=O)[O-])c1)NC(=O)c1ccco1)C(=O)OCc1ccccc1
• InChI: InChI=1S/C27H27N3O7/c1-18(2)14-23(27(33)37-17-19-8-4-3-5-9-19)29-25(31)22(28-26(32)24-12-7-13-36-24)16-20-10-6-11-21(15-20)30(34)35/h3-13,15-16,18,23H,14,17H2,1-2H3,(H,28,32)(H,29,31)
• InChIKey: YADKQINMTPWLBG-UHFFFAOYSA-N
• XLogP: 4.23
• TPSA: 140.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.53
LogP ≤ 5	4.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[[2-(furan-2-carbonylamino)-3-(3-nitrophenyl)prop-2-enoyl]amino]-4-methylpentanoate?

The IUPAC name of benzyl 2-[[2-(furan-2-carbonylamino)-3-(3-nitrophenyl)prop-2-enoyl]amino]-4-methylpentanoate (CID 2885205) is benzyl 2-[[2-(furan-2-carbonylamino)-3-(3-nitrophenyl)prop-2-enoyl]amino]-4-methylpentanoate.

What is the SMILES notation for benzyl 2-[[2-(furan-2-carbonylamino)-3-(3-nitrophenyl)prop-2-enoyl]amino]-4-methylpentanoate?

The canonical SMILES for benzyl 2-[[2-(furan-2-carbonylamino)-3-(3-nitrophenyl)prop-2-enoyl]amino]-4-methylpentanoate is CC(C)CC(NC(=O)C(=Cc1cccc([N+](=O)[O-])c1)NC(=O)c1ccco1)C(=O)OCc1ccccc1.

What is the InChIKey of benzyl 2-[[2-(furan-2-carbonylamino)-3-(3-nitrophenyl)prop-2-enoyl]amino]-4-methylpentanoate?

The InChIKey is YADKQINMTPWLBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N3O7/c1-18(2)14-23(27(33)37-17-19-8-4-3-5-9-19)29-25(31)22(28-26(32)24-12-7-13-36-24)16-20-10-6-11-21(15-20)30(34)35/h3-13,15-16,18,23H,14,17H2,1-2H3,(H,28,32)(H,29,31).

What are the key properties of benzyl 2-[[2-(furan-2-carbonylamino)-3-(3-nitrophenyl)prop-2-enoyl]amino]-4-methylpentanoate?

benzyl 2-[[2-(furan-2-carbonylamino)-3-(3-nitrophenyl)prop-2-enoyl]amino]-4-methylpentanoate has a molecular weight of 505.53 g/mol, XLogP of 4.23, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 2-[[2-(furan-2-carbonylamino)-3-(3-nitrophenyl)prop-2-enoyl]amino]-4-methylpentanoate is sourced from PubChem (CID 2885205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).