1-N'-[(2S)-5-(carbamoylamino)-1-oxo-1-(4-propylanilino)pentan-2-yl]-1-N-[5-(3,3-dimethyl-2,5-dioxopyrrolidin-1-yl)pentyl]cyclobutane-1,1-dicarboxamide

C32H48N6O6 — CID 144870708

About 1-N'-[(2S)-5-(carbamoylamino)-1-oxo-1-(4-propylanilino)pentan-2-yl]-1-N-[5-(3,3-dimethyl-2,5-dioxopyrrolidin-1-yl)pentyl]cyclobutane-1,1-dicarboxamide

1-N'-[(2S)-5-(carbamoylamino)-1-oxo-1-(4-propylanilino)pentan-2-yl]-1-N-[5-(3,3-dimethyl-2,5-dioxopyrrolidin-1-yl)pentyl]cyclobutane-1,1-dicarboxamide (PubChem CID 144870708) has the molecular formula C32H48N6O6 and a molecular weight of 612.77 g/mol. Its IUPAC name is 1-N'-[(2S)-5-(carbamoylamino)-1-oxo-1-(4-propylanilino)pentan-2-yl]-1-N-[5-(3,3-dimethyl-2,5-dioxopyrrolidin-1-yl)pentyl]cyclobutane-1,1-dicarboxamide.

Molecular Properties

• Compound Name: 1-N'-[(2S)-5-(carbamoylamino)-1-oxo-1-(4-propylanilino)pentan-2-yl]-1-N-[5-(3,3-dimethyl-2,5-dioxopyrrolidin-1-yl)pentyl]cyclobutane-1,1-dicarboxamide
• PubChem CID: 144870708
• Molecular Formula: C32H48N6O6
• Molecular Weight: 612.77 g/mol
• Exact Mass: 612.36
• IUPAC Name: 1-N'-[(2S)-5-(carbamoylamino)-1-oxo-1-(4-propylanilino)pentan-2-yl]-1-N-[5-(3,3-dimethyl-2,5-dioxopyrrolidin-1-yl)pentyl]cyclobutane-1,1-dicarboxamide
• SMILES: CCCc1ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)C2(C(=O)NCCCCCN3C(=O)CC(C)(C)C3=O)CCC2)cc1
• InChI: InChI=1S/C32H48N6O6/c1-4-10-22-12-14-23(15-13-22)36-26(40)24(11-8-19-35-30(33)44)37-28(42)32(16-9-17-32)27(41)34-18-6-5-7-20-38-25(39)21-31(2,3)29(38)43/h12-15,24H,4-11,16-21H2,1-3H3,(H,34,41)(H,36,40)(H,37,42)(H3,33,35,44)/t24-/m0/s1
• InChIKey: IIDVXSQRIUWJEI-DEOSSOPVSA-N
• XLogP: 2.75
• TPSA: 179.80 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 17
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	612.77
LogP ≤ 5	2.75
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-oxo-1-(4-propylanilino)pentan-2-yl]-1-N-[5-(3,3-dimethyl-2,5-dioxopyrrolidin-1-yl)pentyl]cyclobutane-1,1-dicarboxamide?

The IUPAC name of 1-N'-[(2S)-5-(carbamoylamino)-1-oxo-1-(4-propylanilino)pentan-2-yl]-1-N-[5-(3,3-dimethyl-2,5-dioxopyrrolidin-1-yl)pentyl]cyclobutane-1,1-dicarboxamide (CID 144870708) is 1-N'-[(2S)-5-(carbamoylamino)-1-oxo-1-(4-propylanilino)pentan-2-yl]-1-N-[5-(3,3-dimethyl-2,5-dioxopyrrolidin-1-yl)pentyl]cyclobutane-1,1-dicarboxamide.

What is the SMILES notation for 1-N'-[(2S)-5-(carbamoylamino)-1-oxo-1-(4-propylanilino)pentan-2-yl]-1-N-[5-(3,3-dimethyl-2,5-dioxopyrrolidin-1-yl)pentyl]cyclobutane-1,1-dicarboxamide?

The canonical SMILES for 1-N'-[(2S)-5-(carbamoylamino)-1-oxo-1-(4-propylanilino)pentan-2-yl]-1-N-[5-(3,3-dimethyl-2,5-dioxopyrrolidin-1-yl)pentyl]cyclobutane-1,1-dicarboxamide is CCCc1ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)C2(C(=O)NCCCCCN3C(=O)CC(C)(C)C3=O)CCC2)cc1.

What is the InChIKey of 1-N'-[(2S)-5-(carbamoylamino)-1-oxo-1-(4-propylanilino)pentan-2-yl]-1-N-[5-(3,3-dimethyl-2,5-dioxopyrrolidin-1-yl)pentyl]cyclobutane-1,1-dicarboxamide?

The InChIKey is IIDVXSQRIUWJEI-DEOSSOPVSA-N. The full InChI is InChI=1S/C32H48N6O6/c1-4-10-22-12-14-23(15-13-22)36-26(40)24(11-8-19-35-30(33)44)37-28(42)32(16-9-17-32)27(41)34-18-6-5-7-20-38-25(39)21-31(2,3)29(38)43/h12-15,24H,4-11,16-21H2,1-3H3,(H,34,41)(H,36,40)(H,37,42)(H3,33,35,44)/t24-/m0/s1.

What are the key properties of 1-N'-[(2S)-5-(carbamoylamino)-1-oxo-1-(4-propylanilino)pentan-2-yl]-1-N-[5-(3,3-dimethyl-2,5-dioxopyrrolidin-1-yl)pentyl]cyclobutane-1,1-dicarboxamide?

1-N'-[(2S)-5-(carbamoylamino)-1-oxo-1-(4-propylanilino)pentan-2-yl]-1-N-[5-(3,3-dimethyl-2,5-dioxopyrrolidin-1-yl)pentyl]cyclobutane-1,1-dicarboxamide has a molecular weight of 612.77 g/mol, XLogP of 2.75, 17 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-oxo-1-(4-propylanilino)pentan-2-yl]-1-N-[5-(3,3-dimethyl-2,5-dioxopyrrolidin-1-yl)pentyl]cyclobutane-1,1-dicarboxamide is sourced from PubChem (CID 144870708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).