(E)-N'-[(1S)-2-(cyclopentylamino)-1-(2-methylphenyl)-2-oxoethyl]-N'-(4-ethoxyphenyl)-N-(5-methyl-1,2-oxazol-3-yl)but-2-enediamide

C30H34N4O5 — CID 40784021

About (E)-N'-[(1S)-2-(cyclopentylamino)-1-(2-methylphenyl)-2-oxoethyl]-N'-(4-ethoxyphenyl)-N-(5-methyl-1,2-oxazol-3-yl)but-2-enediamide

(E)-N'-[(1S)-2-(cyclopentylamino)-1-(2-methylphenyl)-2-oxoethyl]-N'-(4-ethoxyphenyl)-N-(5-methyl-1,2-oxazol-3-yl)but-2-enediamide (PubChem CID 40784021) has the molecular formula C30H34N4O5 and a molecular weight of 530.63 g/mol. Its IUPAC name is (E)-N'-[(1S)-2-(cyclopentylamino)-1-(2-methylphenyl)-2-oxoethyl]-N'-(4-ethoxyphenyl)-N-(5-methyl-1,2-oxazol-3-yl)but-2-enediamide.

Molecular Properties

• Compound Name: (E)-N'-[(1S)-2-(cyclopentylamino)-1-(2-methylphenyl)-2-oxoethyl]-N'-(4-ethoxyphenyl)-N-(5-methyl-1,2-oxazol-3-yl)but-2-enediamide
• PubChem CID: 40784021
• Molecular Formula: C30H34N4O5
• Molecular Weight: 530.63 g/mol
• Exact Mass: 530.25
• IUPAC Name: (E)-N'-[(1S)-2-(cyclopentylamino)-1-(2-methylphenyl)-2-oxoethyl]-N'-(4-ethoxyphenyl)-N-(5-methyl-1,2-oxazol-3-yl)but-2-enediamide
• SMILES: CCOc1ccc(N(C(=O)/C=C/C(=O)Nc2cc(C)on2)[C@H](C(=O)NC2CCCC2)c2ccccc2C)cc1
• InChI: InChI=1S/C30H34N4O5/c1-4-38-24-15-13-23(14-16-24)34(28(36)18-17-27(35)32-26-19-21(3)39-33-26)29(25-12-8-5-9-20(25)2)30(37)31-22-10-6-7-11-22/h5,8-9,12-19,22,29H,4,6-7,10-11H2,1-3H3,(H,31,37)(H,32,33,35)/b18-17+/t29-/m0/s1
• InChIKey: LDACFLGZTYGMTD-QVNLTAIFSA-N
• XLogP: 5.02
• TPSA: 113.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.63
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-N'-[(1S)-2-(cyclopentylamino)-1-(2-methylphenyl)-2-oxoethyl]-N'-(4-ethoxyphenyl)-N-(5-methyl-1,2-oxazol-3-yl)but-2-enediamide?

The IUPAC name of (E)-N'-[(1S)-2-(cyclopentylamino)-1-(2-methylphenyl)-2-oxoethyl]-N'-(4-ethoxyphenyl)-N-(5-methyl-1,2-oxazol-3-yl)but-2-enediamide (CID 40784021) is (E)-N'-[(1S)-2-(cyclopentylamino)-1-(2-methylphenyl)-2-oxoethyl]-N'-(4-ethoxyphenyl)-N-(5-methyl-1,2-oxazol-3-yl)but-2-enediamide.

What is the SMILES notation for (E)-N'-[(1S)-2-(cyclopentylamino)-1-(2-methylphenyl)-2-oxoethyl]-N'-(4-ethoxyphenyl)-N-(5-methyl-1,2-oxazol-3-yl)but-2-enediamide?

The canonical SMILES for (E)-N'-[(1S)-2-(cyclopentylamino)-1-(2-methylphenyl)-2-oxoethyl]-N'-(4-ethoxyphenyl)-N-(5-methyl-1,2-oxazol-3-yl)but-2-enediamide is CCOc1ccc(N(C(=O)/C=C/C(=O)Nc2cc(C)on2)[C@H](C(=O)NC2CCCC2)c2ccccc2C)cc1.

What is the InChIKey of (E)-N'-[(1S)-2-(cyclopentylamino)-1-(2-methylphenyl)-2-oxoethyl]-N'-(4-ethoxyphenyl)-N-(5-methyl-1,2-oxazol-3-yl)but-2-enediamide?

The InChIKey is LDACFLGZTYGMTD-QVNLTAIFSA-N. The full InChI is InChI=1S/C30H34N4O5/c1-4-38-24-15-13-23(14-16-24)34(28(36)18-17-27(35)32-26-19-21(3)39-33-26)29(25-12-8-5-9-20(25)2)30(37)31-22-10-6-7-11-22/h5,8-9,12-19,22,29H,4,6-7,10-11H2,1-3H3,(H,31,37)(H,32,33,35)/b18-17+/t29-/m0/s1.

What are the key properties of (E)-N'-[(1S)-2-(cyclopentylamino)-1-(2-methylphenyl)-2-oxoethyl]-N'-(4-ethoxyphenyl)-N-(5-methyl-1,2-oxazol-3-yl)but-2-enediamide?

(E)-N'-[(1S)-2-(cyclopentylamino)-1-(2-methylphenyl)-2-oxoethyl]-N'-(4-ethoxyphenyl)-N-(5-methyl-1,2-oxazol-3-yl)but-2-enediamide has a molecular weight of 530.63 g/mol, XLogP of 5.02, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N'-[(1S)-2-(cyclopentylamino)-1-(2-methylphenyl)-2-oxoethyl]-N'-(4-ethoxyphenyl)-N-(5-methyl-1,2-oxazol-3-yl)but-2-enediamide is sourced from PubChem (CID 40784021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).