benzyl-[(2R)-1-[2-(2,3-difluorophenyl)prop-2-enyl-[(2,4-dimethoxyphenyl)methyl]amino]-1-oxopent-4-en-2-yl]carbamic acid

C31H32F2N2O5 — CID 66939333

About benzyl-[(2R)-1-[2-(2,3-difluorophenyl)prop-2-enyl-[(2,4-dimethoxyphenyl)methyl]amino]-1-oxopent-4-en-2-yl]carbamic acid

benzyl-[(2R)-1-[2-(2,3-difluorophenyl)prop-2-enyl-[(2,4-dimethoxyphenyl)methyl]amino]-1-oxopent-4-en-2-yl]carbamic acid (PubChem CID 66939333) has the molecular formula C31H32F2N2O5 and a molecular weight of 550.60 g/mol. Its IUPAC name is benzyl-[(2R)-1-[2-(2,3-difluorophenyl)prop-2-enyl-[(2,4-dimethoxyphenyl)methyl]amino]-1-oxopent-4-en-2-yl]carbamic acid.

Molecular Properties

• Compound Name: benzyl-[(2R)-1-[2-(2,3-difluorophenyl)prop-2-enyl-[(2,4-dimethoxyphenyl)methyl]amino]-1-oxopent-4-en-2-yl]carbamic acid
• PubChem CID: 66939333
• Molecular Formula: C31H32F2N2O5
• Molecular Weight: 550.60 g/mol
• Exact Mass: 550.23
• IUPAC Name: benzyl-[(2R)-1-[2-(2,3-difluorophenyl)prop-2-enyl-[(2,4-dimethoxyphenyl)methyl]amino]-1-oxopent-4-en-2-yl]carbamic acid
• SMILES: C=CC[C@H](C(=O)N(CC(=C)c1cccc(F)c1F)Cc1ccc(OC)cc1OC)N(Cc1ccccc1)C(=O)O
• InChI: InChI=1S/C31H32F2N2O5/c1-5-10-27(35(31(37)38)19-22-11-7-6-8-12-22)30(36)34(18-21(2)25-13-9-14-26(32)29(25)33)20-23-15-16-24(39-3)17-28(23)40-4/h5-9,11-17,27H,1-2,10,18-20H2,3-4H3,(H,37,38)/t27-/m1/s1
• InChIKey: NDMNRYKCTAWRSM-HHHXNRCGSA-N
• XLogP: 6.15
• TPSA: 79.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 13
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.60
LogP ≤ 5	6.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl-[(2R)-1-[2-(2,3-difluorophenyl)prop-2-enyl-[(2,4-dimethoxyphenyl)methyl]amino]-1-oxopent-4-en-2-yl]carbamic acid?

The IUPAC name of benzyl-[(2R)-1-[2-(2,3-difluorophenyl)prop-2-enyl-[(2,4-dimethoxyphenyl)methyl]amino]-1-oxopent-4-en-2-yl]carbamic acid (CID 66939333) is benzyl-[(2R)-1-[2-(2,3-difluorophenyl)prop-2-enyl-[(2,4-dimethoxyphenyl)methyl]amino]-1-oxopent-4-en-2-yl]carbamic acid.

What is the SMILES notation for benzyl-[(2R)-1-[2-(2,3-difluorophenyl)prop-2-enyl-[(2,4-dimethoxyphenyl)methyl]amino]-1-oxopent-4-en-2-yl]carbamic acid?

The canonical SMILES for benzyl-[(2R)-1-[2-(2,3-difluorophenyl)prop-2-enyl-[(2,4-dimethoxyphenyl)methyl]amino]-1-oxopent-4-en-2-yl]carbamic acid is C=CC[C@H](C(=O)N(CC(=C)c1cccc(F)c1F)Cc1ccc(OC)cc1OC)N(Cc1ccccc1)C(=O)O.

What is the InChIKey of benzyl-[(2R)-1-[2-(2,3-difluorophenyl)prop-2-enyl-[(2,4-dimethoxyphenyl)methyl]amino]-1-oxopent-4-en-2-yl]carbamic acid?

The InChIKey is NDMNRYKCTAWRSM-HHHXNRCGSA-N. The full InChI is InChI=1S/C31H32F2N2O5/c1-5-10-27(35(31(37)38)19-22-11-7-6-8-12-22)30(36)34(18-21(2)25-13-9-14-26(32)29(25)33)20-23-15-16-24(39-3)17-28(23)40-4/h5-9,11-17,27H,1-2,10,18-20H2,3-4H3,(H,37,38)/t27-/m1/s1.

What are the key properties of benzyl-[(2R)-1-[2-(2,3-difluorophenyl)prop-2-enyl-[(2,4-dimethoxyphenyl)methyl]amino]-1-oxopent-4-en-2-yl]carbamic acid?

benzyl-[(2R)-1-[2-(2,3-difluorophenyl)prop-2-enyl-[(2,4-dimethoxyphenyl)methyl]amino]-1-oxopent-4-en-2-yl]carbamic acid has a molecular weight of 550.60 g/mol, XLogP of 6.15, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl-[(2R)-1-[2-(2,3-difluorophenyl)prop-2-enyl-[(2,4-dimethoxyphenyl)methyl]amino]-1-oxopent-4-en-2-yl]carbamic acid is sourced from PubChem (CID 66939333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).