4-[[(1S,4S,6S)-3-methyl-4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-6-propan-2-ylcyclohex-2-en-1-yl]methylamino]-4-oxobutanoic acid

C22H37N3O4 — CID 38028050

About 4-[[(1S,4S,6S)-3-methyl-4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-6-propan-2-ylcyclohex-2-en-1-yl]methylamino]-4-oxobutanoic acid

4-[[(1S,4S,6S)-3-methyl-4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-6-propan-2-ylcyclohex-2-en-1-yl]methylamino]-4-oxobutanoic acid (PubChem CID 38028050) has the molecular formula C22H37N3O4 and a molecular weight of 407.56 g/mol. Its IUPAC name is 4-[[(1S,4S,6S)-3-methyl-4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-6-propan-2-ylcyclohex-2-en-1-yl]methylamino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 4-[[(1S,4S,6S)-3-methyl-4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-6-propan-2-ylcyclohex-2-en-1-yl]methylamino]-4-oxobutanoic acid
• PubChem CID: 38028050
• Molecular Formula: C22H37N3O4
• Molecular Weight: 407.56 g/mol
• Exact Mass: 407.28
• IUPAC Name: 4-[[(1S,4S,6S)-3-methyl-4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-6-propan-2-ylcyclohex-2-en-1-yl]methylamino]-4-oxobutanoic acid
• SMILES: CC1=C[C@@H](CNC(=O)CCC(=O)O)[C@H](C(C)C)C[C@H]1CC(=O)N1CCN(C)CC1
• InChI: InChI=1S/C22H37N3O4/c1-15(2)19-12-17(13-21(27)25-9-7-24(4)8-10-25)16(3)11-18(19)14-23-20(26)5-6-22(28)29/h11,15,17-19H,5-10,12-14H2,1-4H3,(H,23,26)(H,28,29)/t17-,18-,19-/m0/s1
• InChIKey: WCLZOYFUOAWMTA-FHWLQOOXSA-N
• XLogP: 1.99
• TPSA: 89.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	407.56
LogP ≤ 5	1.99
H-Bond Donors ≤ 5	2
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 4-[[(1S,4S,6S)-3-methyl-4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-6-propan-2-ylcyclohex-2-en-1-yl]methylamino]-4-oxobutanoic acid?

The IUPAC name of 4-[[(1S,4S,6S)-3-methyl-4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-6-propan-2-ylcyclohex-2-en-1-yl]methylamino]-4-oxobutanoic acid (CID 38028050) is 4-[[(1S,4S,6S)-3-methyl-4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-6-propan-2-ylcyclohex-2-en-1-yl]methylamino]-4-oxobutanoic acid.

What is the SMILES notation for 4-[[(1S,4S,6S)-3-methyl-4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-6-propan-2-ylcyclohex-2-en-1-yl]methylamino]-4-oxobutanoic acid?

The canonical SMILES for 4-[[(1S,4S,6S)-3-methyl-4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-6-propan-2-ylcyclohex-2-en-1-yl]methylamino]-4-oxobutanoic acid is CC1=C[C@@H](CNC(=O)CCC(=O)O)[C@H](C(C)C)C[C@H]1CC(=O)N1CCN(C)CC1.

What is the InChIKey of 4-[[(1S,4S,6S)-3-methyl-4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-6-propan-2-ylcyclohex-2-en-1-yl]methylamino]-4-oxobutanoic acid?

The InChIKey is WCLZOYFUOAWMTA-FHWLQOOXSA-N. The full InChI is InChI=1S/C22H37N3O4/c1-15(2)19-12-17(13-21(27)25-9-7-24(4)8-10-25)16(3)11-18(19)14-23-20(26)5-6-22(28)29/h11,15,17-19H,5-10,12-14H2,1-4H3,(H,23,26)(H,28,29)/t17-,18-,19-/m0/s1.

What are the key properties of 4-[[(1S,4S,6S)-3-methyl-4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-6-propan-2-ylcyclohex-2-en-1-yl]methylamino]-4-oxobutanoic acid?

4-[[(1S,4S,6S)-3-methyl-4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-6-propan-2-ylcyclohex-2-en-1-yl]methylamino]-4-oxobutanoic acid has a molecular weight of 407.56 g/mol, XLogP of 1.99, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(1S,4S,6S)-3-methyl-4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-6-propan-2-ylcyclohex-2-en-1-yl]methylamino]-4-oxobutanoic acid is sourced from PubChem (CID 38028050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).