(2S)-1-[(2S)-2-[[(2S)-1-(1,1-dioxo-1,2-thiazolidin-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[6,6,6-trifluoro-1-(methylamino)-1,2-dioxohexan-3-yl]pyrrolidine-2-carboxamide

C28H47F3N6O7S — CID 143355968

About (2S)-1-[(2S)-2-[[(2S)-1-(1,1-dioxo-1,2-thiazolidin-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[6,6,6-trifluoro-1-(methylamino)-1,2-dioxohexan-3-yl]pyrrolidine-2-carboxamide

(2S)-1-[(2S)-2-[[(2S)-1-(1,1-dioxo-1,2-thiazolidin-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[6,6,6-trifluoro-1-(methylamino)-1,2-dioxohexan-3-yl]pyrrolidine-2-carboxamide (PubChem CID 143355968) has the molecular formula C28H47F3N6O7S and a molecular weight of 668.78 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-[[(2S)-1-(1,1-dioxo-1,2-thiazolidin-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[6,6,6-trifluoro-1-(methylamino)-1,2-dioxohexan-3-yl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-1-[(2S)-2-[[(2S)-1-(1,1-dioxo-1,2-thiazolidin-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[6,6,6-trifluoro-1-(methylamino)-1,2-dioxohexan-3-yl]pyrrolidine-2-carboxamide
• PubChem CID: 143355968
• Molecular Formula: C28H47F3N6O7S
• Molecular Weight: 668.78 g/mol
• Exact Mass: 668.32
• IUPAC Name: (2S)-1-[(2S)-2-[[(2S)-1-(1,1-dioxo-1,2-thiazolidin-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[6,6,6-trifluoro-1-(methylamino)-1,2-dioxohexan-3-yl]pyrrolidine-2-carboxamide
• SMILES: CNC(=O)C(=O)C(CCC(F)(F)F)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)N[C@H](CN1CCCS1(=O)=O)C(C)(C)C)C(C)(C)C
• InChI: InChI=1S/C28H47F3N6O7S/c1-26(2,3)19(16-36-13-9-15-45(36,43)44)34-25(42)35-21(27(4,5)6)24(41)37-14-8-10-18(37)22(39)33-17(11-12-28(29,30)31)20(38)23(40)32-7/h17-19,21H,8-16H2,1-7H3,(H,32,40)(H,33,39)(H2,34,35,42)/t17?,18-,19+,21+/m0/s1
• InChIKey: QDZDBHZMJLMJMB-DHMXQAOGSA-N
• XLogP: 1.28
• TPSA: 174.09 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	668.78
LogP ≤ 5	1.28
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-2-[[(2S)-1-(1,1-dioxo-1,2-thiazolidin-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[6,6,6-trifluoro-1-(methylamino)-1,2-dioxohexan-3-yl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S)-1-[(2S)-2-[[(2S)-1-(1,1-dioxo-1,2-thiazolidin-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[6,6,6-trifluoro-1-(methylamino)-1,2-dioxohexan-3-yl]pyrrolidine-2-carboxamide (CID 143355968) is (2S)-1-[(2S)-2-[[(2S)-1-(1,1-dioxo-1,2-thiazolidin-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[6,6,6-trifluoro-1-(methylamino)-1,2-dioxohexan-3-yl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-1-[(2S)-2-[[(2S)-1-(1,1-dioxo-1,2-thiazolidin-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[6,6,6-trifluoro-1-(methylamino)-1,2-dioxohexan-3-yl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-1-[(2S)-2-[[(2S)-1-(1,1-dioxo-1,2-thiazolidin-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[6,6,6-trifluoro-1-(methylamino)-1,2-dioxohexan-3-yl]pyrrolidine-2-carboxamide is CNC(=O)C(=O)C(CCC(F)(F)F)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)N[C@H](CN1CCCS1(=O)=O)C(C)(C)C)C(C)(C)C.

What is the InChIKey of (2S)-1-[(2S)-2-[[(2S)-1-(1,1-dioxo-1,2-thiazolidin-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[6,6,6-trifluoro-1-(methylamino)-1,2-dioxohexan-3-yl]pyrrolidine-2-carboxamide?

The InChIKey is QDZDBHZMJLMJMB-DHMXQAOGSA-N. The full InChI is InChI=1S/C28H47F3N6O7S/c1-26(2,3)19(16-36-13-9-15-45(36,43)44)34-25(42)35-21(27(4,5)6)24(41)37-14-8-10-18(37)22(39)33-17(11-12-28(29,30)31)20(38)23(40)32-7/h17-19,21H,8-16H2,1-7H3,(H,32,40)(H,33,39)(H2,34,35,42)/t17?,18-,19+,21+/m0/s1.

What are the key properties of (2S)-1-[(2S)-2-[[(2S)-1-(1,1-dioxo-1,2-thiazolidin-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[6,6,6-trifluoro-1-(methylamino)-1,2-dioxohexan-3-yl]pyrrolidine-2-carboxamide?

(2S)-1-[(2S)-2-[[(2S)-1-(1,1-dioxo-1,2-thiazolidin-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[6,6,6-trifluoro-1-(methylamino)-1,2-dioxohexan-3-yl]pyrrolidine-2-carboxamide has a molecular weight of 668.78 g/mol, XLogP of 1.28, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[(2S)-2-[[(2S)-1-(1,1-dioxo-1,2-thiazolidin-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[6,6,6-trifluoro-1-(methylamino)-1,2-dioxohexan-3-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 143355968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).