(2S,3R)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-1-[(2S)-2-cyclohexyl-2-[[(2S)-1-(2,6-dioxopiperidin-1-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]acetyl]-3-propan-2-ylpyrrolidine-2-carboxamide

C36H58N6O7 — CID 143100700

About (2S,3R)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-1-[(2S)-2-cyclohexyl-2-[[(2S)-1-(2,6-dioxopiperidin-1-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]acetyl]-3-propan-2-ylpyrrolidine-2-carboxamide

(2S,3R)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-1-[(2S)-2-cyclohexyl-2-[[(2S)-1-(2,6-dioxopiperidin-1-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]acetyl]-3-propan-2-ylpyrrolidine-2-carboxamide (PubChem CID 143100700) has the molecular formula C36H58N6O7 and a molecular weight of 686.89 g/mol. Its IUPAC name is (2S,3R)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-1-[(2S)-2-cyclohexyl-2-[[(2S)-1-(2,6-dioxopiperidin-1-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]acetyl]-3-propan-2-ylpyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,3R)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-1-[(2S)-2-cyclohexyl-2-[[(2S)-1-(2,6-dioxopiperidin-1-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]acetyl]-3-propan-2-ylpyrrolidine-2-carboxamide
• PubChem CID: 143100700
• Molecular Formula: C36H58N6O7
• Molecular Weight: 686.89 g/mol
• Exact Mass: 686.44
• IUPAC Name: (2S,3R)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-1-[(2S)-2-cyclohexyl-2-[[(2S)-1-(2,6-dioxopiperidin-1-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]acetyl]-3-propan-2-ylpyrrolidine-2-carboxamide
• SMILES: CC(C)[C@H]1CCN(C(=O)[C@@H](NC(=O)N[C@H](CN2C(=O)CCCC2=O)C(C)(C)C)C2CCCCC2)[C@@H]1C(=O)NC(CC1CCC1)C(=O)C(N)=O
• InChI: InChI=1S/C36H58N6O7/c1-21(2)24-17-18-41(30(24)33(47)38-25(31(45)32(37)46)19-22-11-9-12-22)34(48)29(23-13-7-6-8-14-23)40-35(49)39-26(36(3,4)5)20-42-27(43)15-10-16-28(42)44/h21-26,29-30H,6-20H2,1-5H3,(H2,37,46)(H,38,47)(H2,39,40,49)/t24-,25?,26-,29+,30+/m1/s1
• InChIKey: ASRLKPVLPZDWOR-FVHQYUKUSA-N
• XLogP: 2.79
• TPSA: 188.08 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	686.89
LogP ≤ 5	2.79
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-1-[(2S)-2-cyclohexyl-2-[[(2S)-1-(2,6-dioxopiperidin-1-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]acetyl]-3-propan-2-ylpyrrolidine-2-carboxamide?

The IUPAC name of (2S,3R)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-1-[(2S)-2-cyclohexyl-2-[[(2S)-1-(2,6-dioxopiperidin-1-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]acetyl]-3-propan-2-ylpyrrolidine-2-carboxamide (CID 143100700) is (2S,3R)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-1-[(2S)-2-cyclohexyl-2-[[(2S)-1-(2,6-dioxopiperidin-1-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]acetyl]-3-propan-2-ylpyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,3R)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-1-[(2S)-2-cyclohexyl-2-[[(2S)-1-(2,6-dioxopiperidin-1-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]acetyl]-3-propan-2-ylpyrrolidine-2-carboxamide?

The canonical SMILES for (2S,3R)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-1-[(2S)-2-cyclohexyl-2-[[(2S)-1-(2,6-dioxopiperidin-1-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]acetyl]-3-propan-2-ylpyrrolidine-2-carboxamide is CC(C)[C@H]1CCN(C(=O)[C@@H](NC(=O)N[C@H](CN2C(=O)CCCC2=O)C(C)(C)C)C2CCCCC2)[C@@H]1C(=O)NC(CC1CCC1)C(=O)C(N)=O.

What is the InChIKey of (2S,3R)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-1-[(2S)-2-cyclohexyl-2-[[(2S)-1-(2,6-dioxopiperidin-1-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]acetyl]-3-propan-2-ylpyrrolidine-2-carboxamide?

The InChIKey is ASRLKPVLPZDWOR-FVHQYUKUSA-N. The full InChI is InChI=1S/C36H58N6O7/c1-21(2)24-17-18-41(30(24)33(47)38-25(31(45)32(37)46)19-22-11-9-12-22)34(48)29(23-13-7-6-8-14-23)40-35(49)39-26(36(3,4)5)20-42-27(43)15-10-16-28(42)44/h21-26,29-30H,6-20H2,1-5H3,(H2,37,46)(H,38,47)(H2,39,40,49)/t24-,25?,26-,29+,30+/m1/s1.

What are the key properties of (2S,3R)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-1-[(2S)-2-cyclohexyl-2-[[(2S)-1-(2,6-dioxopiperidin-1-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]acetyl]-3-propan-2-ylpyrrolidine-2-carboxamide?

(2S,3R)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-1-[(2S)-2-cyclohexyl-2-[[(2S)-1-(2,6-dioxopiperidin-1-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]acetyl]-3-propan-2-ylpyrrolidine-2-carboxamide has a molecular weight of 686.89 g/mol, XLogP of 2.79, 13 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-1-[(2S)-2-cyclohexyl-2-[[(2S)-1-(2,6-dioxopiperidin-1-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]acetyl]-3-propan-2-ylpyrrolidine-2-carboxamide is sourced from PubChem (CID 143100700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).