(E)-N-[2-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-[(2S)-2-methylbutyl]-3-(4-nitrophenyl)prop-2-enamide

C29H33N3O4S — CID 92909438

About (E)-N-[2-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-[(2S)-2-methylbutyl]-3-(4-nitrophenyl)prop-2-enamide

(E)-N-[2-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-[(2S)-2-methylbutyl]-3-(4-nitrophenyl)prop-2-enamide (PubChem CID 92909438) has the molecular formula C29H33N3O4S and a molecular weight of 519.67 g/mol. Its IUPAC name is (E)-N-[2-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-[(2S)-2-methylbutyl]-3-(4-nitrophenyl)prop-2-enamide.

Molecular Properties

• Compound Name: (E)-N-[2-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-[(2S)-2-methylbutyl]-3-(4-nitrophenyl)prop-2-enamide
• PubChem CID: 92909438
• Molecular Formula: C29H33N3O4S
• Molecular Weight: 519.67 g/mol
• Exact Mass: 519.22
• IUPAC Name: (E)-N-[2-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-[(2S)-2-methylbutyl]-3-(4-nitrophenyl)prop-2-enamide
• SMILES: CC[C@H](C)CN(CC(=O)N(Cc1ccccc1)Cc1ccc(C)s1)C(=O)/C=C/c1ccc([N+](=O)[O-])cc1
• InChI: InChI=1S/C29H33N3O4S/c1-4-22(2)18-30(28(33)17-13-24-11-14-26(15-12-24)32(35)36)21-29(34)31(19-25-8-6-5-7-9-25)20-27-16-10-23(3)37-27/h5-17,22H,4,18-21H2,1-3H3/b17-13+/t22-/m0/s1
• InChIKey: KLXPJJMFBCREAN-OEHGHSTBSA-N
• XLogP: 6.08
• TPSA: 83.76 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.67
LogP ≤ 5	6.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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 (E)-N-[2-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-[(2S)-2-methylbutyl]-3-(4-nitrophenyl)prop-2-enamide?

The IUPAC name of (E)-N-[2-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-[(2S)-2-methylbutyl]-3-(4-nitrophenyl)prop-2-enamide (CID 92909438) is (E)-N-[2-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-[(2S)-2-methylbutyl]-3-(4-nitrophenyl)prop-2-enamide.

What is the SMILES notation for (E)-N-[2-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-[(2S)-2-methylbutyl]-3-(4-nitrophenyl)prop-2-enamide?

The canonical SMILES for (E)-N-[2-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-[(2S)-2-methylbutyl]-3-(4-nitrophenyl)prop-2-enamide is CC[C@H](C)CN(CC(=O)N(Cc1ccccc1)Cc1ccc(C)s1)C(=O)/C=C/c1ccc([N+](=O)[O-])cc1.

What is the InChIKey of (E)-N-[2-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-[(2S)-2-methylbutyl]-3-(4-nitrophenyl)prop-2-enamide?

The InChIKey is KLXPJJMFBCREAN-OEHGHSTBSA-N. The full InChI is InChI=1S/C29H33N3O4S/c1-4-22(2)18-30(28(33)17-13-24-11-14-26(15-12-24)32(35)36)21-29(34)31(19-25-8-6-5-7-9-25)20-27-16-10-23(3)37-27/h5-17,22H,4,18-21H2,1-3H3/b17-13+/t22-/m0/s1.

What are the key properties of (E)-N-[2-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-[(2S)-2-methylbutyl]-3-(4-nitrophenyl)prop-2-enamide?

(E)-N-[2-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-[(2S)-2-methylbutyl]-3-(4-nitrophenyl)prop-2-enamide has a molecular weight of 519.67 g/mol, XLogP of 6.08, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[2-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-[(2S)-2-methylbutyl]-3-(4-nitrophenyl)prop-2-enamide is sourced from PubChem (CID 92909438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).