tert-butyl N-[(1S)-2-[(3S,3aS,6aR)-3-[[(2S)-1-cyclopropyl-4-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-3,4-dioxobutan-2-yl]carbamoyl]-5,5-difluoro-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-1-cyclohexyl-2-oxoethyl]carbamate

C40H56F2N6O8 — CID 58766938

About tert-butyl N-[(1S)-2-[(3S,3aS,6aR)-3-[[(2S)-1-cyclopropyl-4-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-3,4-dioxobutan-2-yl]carbamoyl]-5,5-difluoro-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-1-cyclohexyl-2-oxoethyl]carbamate

tert-butyl N-[(1S)-2-[(3S,3aS,6aR)-3-[[(2S)-1-cyclopropyl-4-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-3,4-dioxobutan-2-yl]carbamoyl]-5,5-difluoro-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-1-cyclohexyl-2-oxoethyl]carbamate (PubChem CID 58766938) has the molecular formula C40H56F2N6O8 and a molecular weight of 786.92 g/mol. Its IUPAC name is tert-butyl N-[(1S)-2-[(3S,3aS,6aR)-3-[[(2S)-1-cyclopropyl-4-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-3,4-dioxobutan-2-yl]carbamoyl]-5,5-difluoro-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-1-cyclohexyl-2-oxoethyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(1S)-2-[(3S,3aS,6aR)-3-[[(2S)-1-cyclopropyl-4-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-3,4-dioxobutan-2-yl]carbamoyl]-5,5-difluoro-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-1-cyclohexyl-2-oxoethyl]carbamate
• PubChem CID: 58766938
• Molecular Formula: C40H56F2N6O8
• Molecular Weight: 786.92 g/mol
• Exact Mass: 786.41
• IUPAC Name: tert-butyl N-[(1S)-2-[(3S,3aS,6aR)-3-[[(2S)-1-cyclopropyl-4-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-3,4-dioxobutan-2-yl]carbamoyl]-5,5-difluoro-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-1-cyclohexyl-2-oxoethyl]carbamate
• SMILES: CN(C)C(=O)[C@@H](NC(=O)CNC(=O)C(=O)[C@H](CC1CC1)NC(=O)[C@@H]1[C@H]2CC(F)(F)C[C@H]2CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C1CCCCC1)c1ccccc1
• InChI: InChI=1S/C40H56F2N6O8/c1-39(2,3)56-38(55)46-31(25-14-10-7-11-15-25)37(54)48-22-26-19-40(41,42)20-27(26)32(48)34(51)44-28(18-23-16-17-23)33(50)35(52)43-21-29(49)45-30(36(53)47(4)5)24-12-8-6-9-13-24/h6,8-9,12-13,23,25-28,30-32H,7,10-11,14-22H2,1-5H3,(H,43,52)(H,44,51)(H,45,49)(H,46,55)/t26-,27-,28-,30-,31-,32-/m0/s1
• InChIKey: PFNXFTJSBGRVCS-MVTDWJHSSA-N
• XLogP: 3.25
• TPSA: 183.32 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	786.92
LogP ≤ 5	3.25
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S)-2-[(3S,3aS,6aR)-3-[[(2S)-1-cyclopropyl-4-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-3,4-dioxobutan-2-yl]carbamoyl]-5,5-difluoro-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-1-cyclohexyl-2-oxoethyl]carbamate?

The IUPAC name of tert-butyl N-[(1S)-2-[(3S,3aS,6aR)-3-[[(2S)-1-cyclopropyl-4-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-3,4-dioxobutan-2-yl]carbamoyl]-5,5-difluoro-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-1-cyclohexyl-2-oxoethyl]carbamate (CID 58766938) is tert-butyl N-[(1S)-2-[(3S,3aS,6aR)-3-[[(2S)-1-cyclopropyl-4-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-3,4-dioxobutan-2-yl]carbamoyl]-5,5-difluoro-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-1-cyclohexyl-2-oxoethyl]carbamate.

What is the SMILES notation for tert-butyl N-[(1S)-2-[(3S,3aS,6aR)-3-[[(2S)-1-cyclopropyl-4-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-3,4-dioxobutan-2-yl]carbamoyl]-5,5-difluoro-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-1-cyclohexyl-2-oxoethyl]carbamate?

The canonical SMILES for tert-butyl N-[(1S)-2-[(3S,3aS,6aR)-3-[[(2S)-1-cyclopropyl-4-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-3,4-dioxobutan-2-yl]carbamoyl]-5,5-difluoro-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-1-cyclohexyl-2-oxoethyl]carbamate is CN(C)C(=O)[C@@H](NC(=O)CNC(=O)C(=O)[C@H](CC1CC1)NC(=O)[C@@H]1[C@H]2CC(F)(F)C[C@H]2CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C1CCCCC1)c1ccccc1.

What is the InChIKey of tert-butyl N-[(1S)-2-[(3S,3aS,6aR)-3-[[(2S)-1-cyclopropyl-4-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-3,4-dioxobutan-2-yl]carbamoyl]-5,5-difluoro-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-1-cyclohexyl-2-oxoethyl]carbamate?

The InChIKey is PFNXFTJSBGRVCS-MVTDWJHSSA-N. The full InChI is InChI=1S/C40H56F2N6O8/c1-39(2,3)56-38(55)46-31(25-14-10-7-11-15-25)37(54)48-22-26-19-40(41,42)20-27(26)32(48)34(51)44-28(18-23-16-17-23)33(50)35(52)43-21-29(49)45-30(36(53)47(4)5)24-12-8-6-9-13-24/h6,8-9,12-13,23,25-28,30-32H,7,10-11,14-22H2,1-5H3,(H,43,52)(H,44,51)(H,45,49)(H,46,55)/t26-,27-,28-,30-,31-,32-/m0/s1.

What are the key properties of tert-butyl N-[(1S)-2-[(3S,3aS,6aR)-3-[[(2S)-1-cyclopropyl-4-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-3,4-dioxobutan-2-yl]carbamoyl]-5,5-difluoro-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-1-cyclohexyl-2-oxoethyl]carbamate?

tert-butyl N-[(1S)-2-[(3S,3aS,6aR)-3-[[(2S)-1-cyclopropyl-4-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-3,4-dioxobutan-2-yl]carbamoyl]-5,5-difluoro-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-1-cyclohexyl-2-oxoethyl]carbamate has a molecular weight of 786.92 g/mol, XLogP of 3.25, 14 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(1S)-2-[(3S,3aS,6aR)-3-[[(2S)-1-cyclopropyl-4-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-3,4-dioxobutan-2-yl]carbamoyl]-5,5-difluoro-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-1-cyclohexyl-2-oxoethyl]carbamate is sourced from PubChem (CID 58766938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).