(2S)-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-(3-oxo-1H-isoindol-2-yl)butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[7,7,7-trifluoro-1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]pyrrolidine-2-carboxamide

C36H51F3N6O6 — CID 143351040

About (2S)-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-(3-oxo-1H-isoindol-2-yl)butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[7,7,7-trifluoro-1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]pyrrolidine-2-carboxamide

(2S)-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-(3-oxo-1H-isoindol-2-yl)butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[7,7,7-trifluoro-1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]pyrrolidine-2-carboxamide (PubChem CID 143351040) has the molecular formula C36H51F3N6O6 and a molecular weight of 720.83 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-(3-oxo-1H-isoindol-2-yl)butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[7,7,7-trifluoro-1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-(3-oxo-1H-isoindol-2-yl)butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[7,7,7-trifluoro-1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]pyrrolidine-2-carboxamide
• PubChem CID: 143351040
• Molecular Formula: C36H51F3N6O6
• Molecular Weight: 720.83 g/mol
• Exact Mass: 720.38
• IUPAC Name: (2S)-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-(3-oxo-1H-isoindol-2-yl)butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[7,7,7-trifluoro-1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]pyrrolidine-2-carboxamide
• SMILES: C=CCNC(=O)C(=O)C(CCCC(F)(F)F)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)N[C@H](CN1Cc2ccccc2C1=O)C(C)(C)C)C(C)(C)C
• InChI: InChI=1S/C36H51F3N6O6/c1-8-18-40-30(48)27(46)24(15-11-17-36(37,38)39)41-29(47)25-16-12-19-45(25)32(50)28(35(5,6)7)43-33(51)42-26(34(2,3)4)21-44-20-22-13-9-10-14-23(22)31(44)49/h8-10,13-14,24-26,28H,1,11-12,15-21H2,2-7H3,(H,40,48)(H,41,47)(H2,42,43,51)/t24?,25-,26+,28+/m0/s1
• InChIKey: REDIKKRQYGAISG-AMNYXTLNSA-N
• XLogP: 3.85
• TPSA: 157.02 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	720.83
LogP ≤ 5	3.85
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-(3-oxo-1H-isoindol-2-yl)butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[7,7,7-trifluoro-1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S)-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-(3-oxo-1H-isoindol-2-yl)butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[7,7,7-trifluoro-1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]pyrrolidine-2-carboxamide (CID 143351040) is (2S)-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-(3-oxo-1H-isoindol-2-yl)butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[7,7,7-trifluoro-1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-(3-oxo-1H-isoindol-2-yl)butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[7,7,7-trifluoro-1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-(3-oxo-1H-isoindol-2-yl)butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[7,7,7-trifluoro-1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]pyrrolidine-2-carboxamide is C=CCNC(=O)C(=O)C(CCCC(F)(F)F)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)N[C@H](CN1Cc2ccccc2C1=O)C(C)(C)C)C(C)(C)C.

What is the InChIKey of (2S)-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-(3-oxo-1H-isoindol-2-yl)butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[7,7,7-trifluoro-1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]pyrrolidine-2-carboxamide?

The InChIKey is REDIKKRQYGAISG-AMNYXTLNSA-N. The full InChI is InChI=1S/C36H51F3N6O6/c1-8-18-40-30(48)27(46)24(15-11-17-36(37,38)39)41-29(47)25-16-12-19-45(25)32(50)28(35(5,6)7)43-33(51)42-26(34(2,3)4)21-44-20-22-13-9-10-14-23(22)31(44)49/h8-10,13-14,24-26,28H,1,11-12,15-21H2,2-7H3,(H,40,48)(H,41,47)(H2,42,43,51)/t24?,25-,26+,28+/m0/s1.

What are the key properties of (2S)-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-(3-oxo-1H-isoindol-2-yl)butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[7,7,7-trifluoro-1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]pyrrolidine-2-carboxamide?

(2S)-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-(3-oxo-1H-isoindol-2-yl)butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[7,7,7-trifluoro-1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]pyrrolidine-2-carboxamide has a molecular weight of 720.83 g/mol, XLogP of 3.85, 14 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-(3-oxo-1H-isoindol-2-yl)butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[7,7,7-trifluoro-1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 143351040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).