(1,1,1-trifluoro-2-methylpropan-2-yl) N-[1-[2-[[1-cyclopropyl-4-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-3,4-dioxobutan-2-yl]carbamoyl]-3-propan-2-ylpyrrolidin-1-yl]-1-hydroxy-3,3-dimethylbutan-2-yl]carbamate

C38H57F3N6O8 — CID 163685219

About (1,1,1-trifluoro-2-methylpropan-2-yl) N-[1-[2-[[1-cyclopropyl-4-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-3,4-dioxobutan-2-yl]carbamoyl]-3-propan-2-ylpyrrolidin-1-yl]-1-hydroxy-3,3-dimethylbutan-2-yl]carbamate

(1,1,1-trifluoro-2-methylpropan-2-yl) N-[1-[2-[[1-cyclopropyl-4-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-3,4-dioxobutan-2-yl]carbamoyl]-3-propan-2-ylpyrrolidin-1-yl]-1-hydroxy-3,3-dimethylbutan-2-yl]carbamate (PubChem CID 163685219) has the molecular formula C38H57F3N6O8 and a molecular weight of 782.90 g/mol. Its IUPAC name is (1,1,1-trifluoro-2-methylpropan-2-yl) N-[1-[2-[[1-cyclopropyl-4-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-3,4-dioxobutan-2-yl]carbamoyl]-3-propan-2-ylpyrrolidin-1-yl]-1-hydroxy-3,3-dimethylbutan-2-yl]carbamate.

Molecular Properties

• Compound Name: (1,1,1-trifluoro-2-methylpropan-2-yl) N-[1-[2-[[1-cyclopropyl-4-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-3,4-dioxobutan-2-yl]carbamoyl]-3-propan-2-ylpyrrolidin-1-yl]-1-hydroxy-3,3-dimethylbutan-2-yl]carbamate
• PubChem CID: 163685219
• Molecular Formula: C38H57F3N6O8
• Molecular Weight: 782.90 g/mol
• Exact Mass: 782.42
• IUPAC Name: (1,1,1-trifluoro-2-methylpropan-2-yl) N-[1-[2-[[1-cyclopropyl-4-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-3,4-dioxobutan-2-yl]carbamoyl]-3-propan-2-ylpyrrolidin-1-yl]-1-hydroxy-3,3-dimethylbutan-2-yl]carbamate
• SMILES: CC(C)C1CCN(C(O)C(NC(=O)OC(C)(C)C(F)(F)F)C(C)(C)C)C1C(=O)NC(CC1CC1)C(=O)C(=O)NCC(=O)N[C@H](C(=O)N(C)C)c1ccccc1
• InChI: InChI=1S/C38H57F3N6O8/c1-21(2)24-17-18-47(34(53)30(36(3,4)5)45-35(54)55-37(6,7)38(39,40)41)28(24)31(50)43-25(19-22-15-16-22)29(49)32(51)42-20-26(48)44-27(33(52)46(8)9)23-13-11-10-12-14-23/h10-14,21-22,24-25,27-28,30,34,53H,15-20H2,1-9H3,(H,42,51)(H,43,50)(H,44,48)(H,45,54)/t24?,25?,27-,28?,30?,34?/m0/s1
• InChIKey: JOHGSENAQOPTNQ-OPXFOFCQSA-N
• XLogP: 3.05
• TPSA: 186.48 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	782.90
LogP ≤ 5	3.05
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1,1,1-trifluoro-2-methylpropan-2-yl) N-[1-[2-[[1-cyclopropyl-4-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-3,4-dioxobutan-2-yl]carbamoyl]-3-propan-2-ylpyrrolidin-1-yl]-1-hydroxy-3,3-dimethylbutan-2-yl]carbamate?

The IUPAC name of (1,1,1-trifluoro-2-methylpropan-2-yl) N-[1-[2-[[1-cyclopropyl-4-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-3,4-dioxobutan-2-yl]carbamoyl]-3-propan-2-ylpyrrolidin-1-yl]-1-hydroxy-3,3-dimethylbutan-2-yl]carbamate (CID 163685219) is (1,1,1-trifluoro-2-methylpropan-2-yl) N-[1-[2-[[1-cyclopropyl-4-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-3,4-dioxobutan-2-yl]carbamoyl]-3-propan-2-ylpyrrolidin-1-yl]-1-hydroxy-3,3-dimethylbutan-2-yl]carbamate.

What is the SMILES notation for (1,1,1-trifluoro-2-methylpropan-2-yl) N-[1-[2-[[1-cyclopropyl-4-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-3,4-dioxobutan-2-yl]carbamoyl]-3-propan-2-ylpyrrolidin-1-yl]-1-hydroxy-3,3-dimethylbutan-2-yl]carbamate?

The canonical SMILES for (1,1,1-trifluoro-2-methylpropan-2-yl) N-[1-[2-[[1-cyclopropyl-4-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-3,4-dioxobutan-2-yl]carbamoyl]-3-propan-2-ylpyrrolidin-1-yl]-1-hydroxy-3,3-dimethylbutan-2-yl]carbamate is CC(C)C1CCN(C(O)C(NC(=O)OC(C)(C)C(F)(F)F)C(C)(C)C)C1C(=O)NC(CC1CC1)C(=O)C(=O)NCC(=O)N[C@H](C(=O)N(C)C)c1ccccc1.

What is the InChIKey of (1,1,1-trifluoro-2-methylpropan-2-yl) N-[1-[2-[[1-cyclopropyl-4-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-3,4-dioxobutan-2-yl]carbamoyl]-3-propan-2-ylpyrrolidin-1-yl]-1-hydroxy-3,3-dimethylbutan-2-yl]carbamate?

The InChIKey is JOHGSENAQOPTNQ-OPXFOFCQSA-N. The full InChI is InChI=1S/C38H57F3N6O8/c1-21(2)24-17-18-47(34(53)30(36(3,4)5)45-35(54)55-37(6,7)38(39,40)41)28(24)31(50)43-25(19-22-15-16-22)29(49)32(51)42-20-26(48)44-27(33(52)46(8)9)23-13-11-10-12-14-23/h10-14,21-22,24-25,27-28,30,34,53H,15-20H2,1-9H3,(H,42,51)(H,43,50)(H,44,48)(H,45,54)/t24?,25?,27-,28?,30?,34?/m0/s1.

What are the key properties of (1,1,1-trifluoro-2-methylpropan-2-yl) N-[1-[2-[[1-cyclopropyl-4-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-3,4-dioxobutan-2-yl]carbamoyl]-3-propan-2-ylpyrrolidin-1-yl]-1-hydroxy-3,3-dimethylbutan-2-yl]carbamate?

(1,1,1-trifluoro-2-methylpropan-2-yl) N-[1-[2-[[1-cyclopropyl-4-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-3,4-dioxobutan-2-yl]carbamoyl]-3-propan-2-ylpyrrolidin-1-yl]-1-hydroxy-3,3-dimethylbutan-2-yl]carbamate has a molecular weight of 782.90 g/mol, XLogP of 3.05, 16 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (1,1,1-trifluoro-2-methylpropan-2-yl) N-[1-[2-[[1-cyclopropyl-4-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-3,4-dioxobutan-2-yl]carbamoyl]-3-propan-2-ylpyrrolidin-1-yl]-1-hydroxy-3,3-dimethylbutan-2-yl]carbamate is sourced from PubChem (CID 163685219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).