3-[[4-[[4-(cyclohexen-1-yl)-N-[(3-nitrophenyl)carbamoyl]anilino]methyl]benzoyl]amino]-2-fluoropropanoic acid

C30H29FN4O6 — CID 20584906

About 3-[[4-[[4-(cyclohexen-1-yl)-N-[(3-nitrophenyl)carbamoyl]anilino]methyl]benzoyl]amino]-2-fluoropropanoic acid

3-[[4-[[4-(cyclohexen-1-yl)-N-[(3-nitrophenyl)carbamoyl]anilino]methyl]benzoyl]amino]-2-fluoropropanoic acid (PubChem CID 20584906) has the molecular formula C30H29FN4O6 and a molecular weight of 560.58 g/mol. Its IUPAC name is 3-[[4-[[4-(cyclohexen-1-yl)-N-[(3-nitrophenyl)carbamoyl]anilino]methyl]benzoyl]amino]-2-fluoropropanoic acid.

Molecular Properties

• Compound Name: 3-[[4-[[4-(cyclohexen-1-yl)-N-[(3-nitrophenyl)carbamoyl]anilino]methyl]benzoyl]amino]-2-fluoropropanoic acid
• PubChem CID: 20584906
• Molecular Formula: C30H29FN4O6
• Molecular Weight: 560.58 g/mol
• Exact Mass: 560.21
• IUPAC Name: 3-[[4-[[4-(cyclohexen-1-yl)-N-[(3-nitrophenyl)carbamoyl]anilino]methyl]benzoyl]amino]-2-fluoropropanoic acid
• SMILES: O=C(NCC(F)C(=O)O)c1ccc(CN(C(=O)Nc2cccc([N+](=O)[O-])c2)c2ccc(C3=CCCCC3)cc2)cc1
• InChI: InChI=1S/C30H29FN4O6/c31-27(29(37)38)18-32-28(36)23-11-9-20(10-12-23)19-34(30(39)33-24-7-4-8-26(17-24)35(40)41)25-15-13-22(14-16-25)21-5-2-1-3-6-21/h4-5,7-17,27H,1-3,6,18-19H2,(H,32,36)(H,33,39)(H,37,38)
• InChIKey: MTGFBLJGGXMIEW-UHFFFAOYSA-N
• XLogP: 5.94
• TPSA: 141.88 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.58
LogP ≤ 5	5.94
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'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 3-[[4-[[4-(cyclohexen-1-yl)-N-[(3-nitrophenyl)carbamoyl]anilino]methyl]benzoyl]amino]-2-fluoropropanoic acid?

The IUPAC name of 3-[[4-[[4-(cyclohexen-1-yl)-N-[(3-nitrophenyl)carbamoyl]anilino]methyl]benzoyl]amino]-2-fluoropropanoic acid (CID 20584906) is 3-[[4-[[4-(cyclohexen-1-yl)-N-[(3-nitrophenyl)carbamoyl]anilino]methyl]benzoyl]amino]-2-fluoropropanoic acid.

What is the SMILES notation for 3-[[4-[[4-(cyclohexen-1-yl)-N-[(3-nitrophenyl)carbamoyl]anilino]methyl]benzoyl]amino]-2-fluoropropanoic acid?

The canonical SMILES for 3-[[4-[[4-(cyclohexen-1-yl)-N-[(3-nitrophenyl)carbamoyl]anilino]methyl]benzoyl]amino]-2-fluoropropanoic acid is O=C(NCC(F)C(=O)O)c1ccc(CN(C(=O)Nc2cccc([N+](=O)[O-])c2)c2ccc(C3=CCCCC3)cc2)cc1.

What is the InChIKey of 3-[[4-[[4-(cyclohexen-1-yl)-N-[(3-nitrophenyl)carbamoyl]anilino]methyl]benzoyl]amino]-2-fluoropropanoic acid?

The InChIKey is MTGFBLJGGXMIEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29FN4O6/c31-27(29(37)38)18-32-28(36)23-11-9-20(10-12-23)19-34(30(39)33-24-7-4-8-26(17-24)35(40)41)25-15-13-22(14-16-25)21-5-2-1-3-6-21/h4-5,7-17,27H,1-3,6,18-19H2,(H,32,36)(H,33,39)(H,37,38).

What are the key properties of 3-[[4-[[4-(cyclohexen-1-yl)-N-[(3-nitrophenyl)carbamoyl]anilino]methyl]benzoyl]amino]-2-fluoropropanoic acid?

3-[[4-[[4-(cyclohexen-1-yl)-N-[(3-nitrophenyl)carbamoyl]anilino]methyl]benzoyl]amino]-2-fluoropropanoic acid has a molecular weight of 560.58 g/mol, XLogP of 5.94, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[[4-(cyclohexen-1-yl)-N-[(3-nitrophenyl)carbamoyl]anilino]methyl]benzoyl]amino]-2-fluoropropanoic acid is sourced from PubChem (CID 20584906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).