1-N'-[(2S)-5-(carbamoylamino)-1-(4-methylanilino)-1-oxopentan-2-yl]-1-N-[5-(2,5-dioxopyrrol-1-yl)pentyl]cyclobutane-1,1-dicarboxamide

C28H38N6O6 — CID 146356981

About 1-N'-[(2S)-5-(carbamoylamino)-1-(4-methylanilino)-1-oxopentan-2-yl]-1-N-[5-(2,5-dioxopyrrol-1-yl)pentyl]cyclobutane-1,1-dicarboxamide

1-N'-[(2S)-5-(carbamoylamino)-1-(4-methylanilino)-1-oxopentan-2-yl]-1-N-[5-(2,5-dioxopyrrol-1-yl)pentyl]cyclobutane-1,1-dicarboxamide (PubChem CID 146356981) has the molecular formula C28H38N6O6 and a molecular weight of 554.65 g/mol. Its IUPAC name is 1-N'-[(2S)-5-(carbamoylamino)-1-(4-methylanilino)-1-oxopentan-2-yl]-1-N-[5-(2,5-dioxopyrrol-1-yl)pentyl]cyclobutane-1,1-dicarboxamide.

Molecular Properties

• Compound Name: 1-N'-[(2S)-5-(carbamoylamino)-1-(4-methylanilino)-1-oxopentan-2-yl]-1-N-[5-(2,5-dioxopyrrol-1-yl)pentyl]cyclobutane-1,1-dicarboxamide
• PubChem CID: 146356981
• Molecular Formula: C28H38N6O6
• Molecular Weight: 554.65 g/mol
• Exact Mass: 554.29
• IUPAC Name: 1-N'-[(2S)-5-(carbamoylamino)-1-(4-methylanilino)-1-oxopentan-2-yl]-1-N-[5-(2,5-dioxopyrrol-1-yl)pentyl]cyclobutane-1,1-dicarboxamide
• SMILES: Cc1ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)C2(C(=O)NCCCCCN3C(=O)C=CC3=O)CCC2)cc1
• InChI: InChI=1S/C28H38N6O6/c1-19-8-10-20(11-9-19)32-24(37)21(7-5-17-31-27(29)40)33-26(39)28(14-6-15-28)25(38)30-16-3-2-4-18-34-22(35)12-13-23(34)36/h8-13,21H,2-7,14-18H2,1H3,(H,30,38)(H,32,37)(H,33,39)(H3,29,31,40)/t21-/m0/s1
• InChIKey: AMKUEOBKWJBQAB-NRFANRHFSA-N
• XLogP: 1.25
• TPSA: 179.80 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.65
LogP ≤ 5	1.25
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-N'-[(2S)-5-(carbamoylamino)-1-(4-methylanilino)-1-oxopentan-2-yl]-1-N-[5-(2,5-dioxopyrrol-1-yl)pentyl]cyclobutane-1,1-dicarboxamide?

The IUPAC name of 1-N'-[(2S)-5-(carbamoylamino)-1-(4-methylanilino)-1-oxopentan-2-yl]-1-N-[5-(2,5-dioxopyrrol-1-yl)pentyl]cyclobutane-1,1-dicarboxamide (CID 146356981) is 1-N'-[(2S)-5-(carbamoylamino)-1-(4-methylanilino)-1-oxopentan-2-yl]-1-N-[5-(2,5-dioxopyrrol-1-yl)pentyl]cyclobutane-1,1-dicarboxamide.

What is the SMILES notation for 1-N'-[(2S)-5-(carbamoylamino)-1-(4-methylanilino)-1-oxopentan-2-yl]-1-N-[5-(2,5-dioxopyrrol-1-yl)pentyl]cyclobutane-1,1-dicarboxamide?

The canonical SMILES for 1-N'-[(2S)-5-(carbamoylamino)-1-(4-methylanilino)-1-oxopentan-2-yl]-1-N-[5-(2,5-dioxopyrrol-1-yl)pentyl]cyclobutane-1,1-dicarboxamide is Cc1ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)C2(C(=O)NCCCCCN3C(=O)C=CC3=O)CCC2)cc1.

What is the InChIKey of 1-N'-[(2S)-5-(carbamoylamino)-1-(4-methylanilino)-1-oxopentan-2-yl]-1-N-[5-(2,5-dioxopyrrol-1-yl)pentyl]cyclobutane-1,1-dicarboxamide?

The InChIKey is AMKUEOBKWJBQAB-NRFANRHFSA-N. The full InChI is InChI=1S/C28H38N6O6/c1-19-8-10-20(11-9-19)32-24(37)21(7-5-17-31-27(29)40)33-26(39)28(14-6-15-28)25(38)30-16-3-2-4-18-34-22(35)12-13-23(34)36/h8-13,21H,2-7,14-18H2,1H3,(H,30,38)(H,32,37)(H,33,39)(H3,29,31,40)/t21-/m0/s1.

What are the key properties of 1-N'-[(2S)-5-(carbamoylamino)-1-(4-methylanilino)-1-oxopentan-2-yl]-1-N-[5-(2,5-dioxopyrrol-1-yl)pentyl]cyclobutane-1,1-dicarboxamide?

1-N'-[(2S)-5-(carbamoylamino)-1-(4-methylanilino)-1-oxopentan-2-yl]-1-N-[5-(2,5-dioxopyrrol-1-yl)pentyl]cyclobutane-1,1-dicarboxamide has a molecular weight of 554.65 g/mol, XLogP of 1.25, 15 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N'-[(2S)-5-(carbamoylamino)-1-(4-methylanilino)-1-oxopentan-2-yl]-1-N-[5-(2,5-dioxopyrrol-1-yl)pentyl]cyclobutane-1,1-dicarboxamide is sourced from PubChem (CID 146356981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).