(2S,3S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3-butyl-1-[(2S)-2-[[(2S)-1-(1,3-dioxoisoindol-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide

C38H56N6O7 — CID 70320298

About (2S,3S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3-butyl-1-[(2S)-2-[[(2S)-1-(1,3-dioxoisoindol-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide

(2S,3S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3-butyl-1-[(2S)-2-[[(2S)-1-(1,3-dioxoisoindol-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide (PubChem CID 70320298) has the molecular formula C38H56N6O7 and a molecular weight of 708.90 g/mol. Its IUPAC name is (2S,3S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3-butyl-1-[(2S)-2-[[(2S)-1-(1,3-dioxoisoindol-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,3S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3-butyl-1-[(2S)-2-[[(2S)-1-(1,3-dioxoisoindol-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide
• PubChem CID: 70320298
• Molecular Formula: C38H56N6O7
• Molecular Weight: 708.90 g/mol
• Exact Mass: 708.42
• IUPAC Name: (2S,3S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3-butyl-1-[(2S)-2-[[(2S)-1-(1,3-dioxoisoindol-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide
• SMILES: CCCC[C@H]1CCN(C(=O)[C@@H](NC(=O)N[C@H](CN2C(=O)c3ccccc3C2=O)C(C)(C)C)C(C)(C)C)[C@@H]1C(=O)NC(CC1CCC1)C(=O)C(N)=O
• InChI: InChI=1S/C38H56N6O7/c1-8-9-15-23-18-19-43(28(23)32(47)40-26(29(45)31(39)46)20-22-13-12-14-22)35(50)30(38(5,6)7)42-36(51)41-27(37(2,3)4)21-44-33(48)24-16-10-11-17-25(24)34(44)49/h10-11,16-17,22-23,26-28,30H,8-9,12-15,18-21H2,1-7H3,(H2,39,46)(H,40,47)(H2,41,42,51)/t23-,26?,27+,28-,30+/m0/s1
• InChIKey: BNFFAAHSZRXRQX-YXIYMGQLSA-N
• XLogP: 3.55
• TPSA: 188.08 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	708.90
LogP ≤ 5	3.55
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,3S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3-butyl-1-[(2S)-2-[[(2S)-1-(1,3-dioxoisoindol-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S,3S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3-butyl-1-[(2S)-2-[[(2S)-1-(1,3-dioxoisoindol-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide (CID 70320298) is (2S,3S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3-butyl-1-[(2S)-2-[[(2S)-1-(1,3-dioxoisoindol-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,3S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3-butyl-1-[(2S)-2-[[(2S)-1-(1,3-dioxoisoindol-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S,3S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3-butyl-1-[(2S)-2-[[(2S)-1-(1,3-dioxoisoindol-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide is CCCC[C@H]1CCN(C(=O)[C@@H](NC(=O)N[C@H](CN2C(=O)c3ccccc3C2=O)C(C)(C)C)C(C)(C)C)[C@@H]1C(=O)NC(CC1CCC1)C(=O)C(N)=O.

What is the InChIKey of (2S,3S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3-butyl-1-[(2S)-2-[[(2S)-1-(1,3-dioxoisoindol-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide?

The InChIKey is BNFFAAHSZRXRQX-YXIYMGQLSA-N. The full InChI is InChI=1S/C38H56N6O7/c1-8-9-15-23-18-19-43(28(23)32(47)40-26(29(45)31(39)46)20-22-13-12-14-22)35(50)30(38(5,6)7)42-36(51)41-27(37(2,3)4)21-44-33(48)24-16-10-11-17-25(24)34(44)49/h10-11,16-17,22-23,26-28,30H,8-9,12-15,18-21H2,1-7H3,(H2,39,46)(H,40,47)(H2,41,42,51)/t23-,26?,27+,28-,30+/m0/s1.

What are the key properties of (2S,3S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3-butyl-1-[(2S)-2-[[(2S)-1-(1,3-dioxoisoindol-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide?

(2S,3S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3-butyl-1-[(2S)-2-[[(2S)-1-(1,3-dioxoisoindol-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide has a molecular weight of 708.90 g/mol, XLogP of 3.55, 14 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3-butyl-1-[(2S)-2-[[(2S)-1-(1,3-dioxoisoindol-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 70320298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).