(1,1,1-trifluoro-2-methylpropan-2-yl) N-[(1S)-2-[(3aR,4S,6aR)-4-[[4-[[2-[[(1S)-1-cyclohexa-2,4-dien-1-yl-2-(dimethylamino)-2-oxoethyl]amino]-2-oxoethyl]amino]-1-cyclopropyl-3,4-dioxobutan-2-yl]carbamoyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]pyrrol-5-yl]-1-cyclohexyl-2-oxoethyl]carbamate

C41H59F3N6O9 — CID 162604101

About (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(1S)-2-[(3aR,4S,6aR)-4-[[4-[[2-[[(1S)-1-cyclohexa-2,4-dien-1-yl-2-(dimethylamino)-2-oxoethyl]amino]-2-oxoethyl]amino]-1-cyclopropyl-3,4-dioxobutan-2-yl]carbamoyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]pyrrol-5-yl]-1-cyclohexyl-2-oxoethyl]carbamate

(1,1,1-trifluoro-2-methylpropan-2-yl) N-[(1S)-2-[(3aR,4S,6aR)-4-[[4-[[2-[[(1S)-1-cyclohexa-2,4-dien-1-yl-2-(dimethylamino)-2-oxoethyl]amino]-2-oxoethyl]amino]-1-cyclopropyl-3,4-dioxobutan-2-yl]carbamoyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]pyrrol-5-yl]-1-cyclohexyl-2-oxoethyl]carbamate (PubChem CID 162604101) has the molecular formula C41H59F3N6O9 and a molecular weight of 836.95 g/mol. Its IUPAC name is (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(1S)-2-[(3aR,4S,6aR)-4-[[4-[[2-[[(1S)-1-cyclohexa-2,4-dien-1-yl-2-(dimethylamino)-2-oxoethyl]amino]-2-oxoethyl]amino]-1-cyclopropyl-3,4-dioxobutan-2-yl]carbamoyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]pyrrol-5-yl]-1-cyclohexyl-2-oxoethyl]carbamate.

Molecular Properties

• Compound Name: (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(1S)-2-[(3aR,4S,6aR)-4-[[4-[[2-[[(1S)-1-cyclohexa-2,4-dien-1-yl-2-(dimethylamino)-2-oxoethyl]amino]-2-oxoethyl]amino]-1-cyclopropyl-3,4-dioxobutan-2-yl]carbamoyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]pyrrol-5-yl]-1-cyclohexyl-2-oxoethyl]carbamate
• PubChem CID: 162604101
• Molecular Formula: C41H59F3N6O9
• Molecular Weight: 836.95 g/mol
• Exact Mass: 836.43
• IUPAC Name: (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(1S)-2-[(3aR,4S,6aR)-4-[[4-[[2-[[(1S)-1-cyclohexa-2,4-dien-1-yl-2-(dimethylamino)-2-oxoethyl]amino]-2-oxoethyl]amino]-1-cyclopropyl-3,4-dioxobutan-2-yl]carbamoyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]pyrrol-5-yl]-1-cyclohexyl-2-oxoethyl]carbamate
• SMILES: CN(C)C(=O)[C@@H](NC(=O)CNC(=O)C(=O)C(CC1CC1)NC(=O)[C@@H]1[C@H]2CC(C)(C)O[C@H]2CN1C(=O)[C@@H](NC(=O)OC(C)(C)C(F)(F)F)C1CCCCC1)C1C=CC=CC1
• InChI: InChI=1S/C41H59F3N6O9/c1-39(2)20-26-28(58-39)22-50(37(56)31(25-15-11-8-12-16-25)48-38(57)59-40(3,4)41(42,43)44)32(26)34(53)46-27(19-23-17-18-23)33(52)35(54)45-21-29(51)47-30(36(55)49(5)6)24-13-9-7-10-14-24/h7,9-10,13,23-28,30-32H,8,11-12,14-22H2,1-6H3,(H,45,54)(H,46,53)(H,47,51)(H,48,57)/t24?,26-,27?,28-,30-,31-,32-/m0/s1
• InChIKey: SJNHXGVMFMVOMB-FFLXTHMBSA-N
• XLogP: 3.07
• TPSA: 192.55 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	836.95
LogP ≤ 5	3.07
H-Bond Donors ≤ 5	4
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-[(1S)-2-[(3aR,4S,6aR)-4-[[4-[[2-[[(1S)-1-cyclohexa-2,4-dien-1-yl-2-(dimethylamino)-2-oxoethyl]amino]-2-oxoethyl]amino]-1-cyclopropyl-3,4-dioxobutan-2-yl]carbamoyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]pyrrol-5-yl]-1-cyclohexyl-2-oxoethyl]carbamate?

The IUPAC name of (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(1S)-2-[(3aR,4S,6aR)-4-[[4-[[2-[[(1S)-1-cyclohexa-2,4-dien-1-yl-2-(dimethylamino)-2-oxoethyl]amino]-2-oxoethyl]amino]-1-cyclopropyl-3,4-dioxobutan-2-yl]carbamoyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]pyrrol-5-yl]-1-cyclohexyl-2-oxoethyl]carbamate (CID 162604101) is (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(1S)-2-[(3aR,4S,6aR)-4-[[4-[[2-[[(1S)-1-cyclohexa-2,4-dien-1-yl-2-(dimethylamino)-2-oxoethyl]amino]-2-oxoethyl]amino]-1-cyclopropyl-3,4-dioxobutan-2-yl]carbamoyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]pyrrol-5-yl]-1-cyclohexyl-2-oxoethyl]carbamate.

What is the SMILES notation for (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(1S)-2-[(3aR,4S,6aR)-4-[[4-[[2-[[(1S)-1-cyclohexa-2,4-dien-1-yl-2-(dimethylamino)-2-oxoethyl]amino]-2-oxoethyl]amino]-1-cyclopropyl-3,4-dioxobutan-2-yl]carbamoyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]pyrrol-5-yl]-1-cyclohexyl-2-oxoethyl]carbamate?

The canonical SMILES for (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(1S)-2-[(3aR,4S,6aR)-4-[[4-[[2-[[(1S)-1-cyclohexa-2,4-dien-1-yl-2-(dimethylamino)-2-oxoethyl]amino]-2-oxoethyl]amino]-1-cyclopropyl-3,4-dioxobutan-2-yl]carbamoyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]pyrrol-5-yl]-1-cyclohexyl-2-oxoethyl]carbamate is CN(C)C(=O)[C@@H](NC(=O)CNC(=O)C(=O)C(CC1CC1)NC(=O)[C@@H]1[C@H]2CC(C)(C)O[C@H]2CN1C(=O)[C@@H](NC(=O)OC(C)(C)C(F)(F)F)C1CCCCC1)C1C=CC=CC1.

What is the InChIKey of (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(1S)-2-[(3aR,4S,6aR)-4-[[4-[[2-[[(1S)-1-cyclohexa-2,4-dien-1-yl-2-(dimethylamino)-2-oxoethyl]amino]-2-oxoethyl]amino]-1-cyclopropyl-3,4-dioxobutan-2-yl]carbamoyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]pyrrol-5-yl]-1-cyclohexyl-2-oxoethyl]carbamate?

The InChIKey is SJNHXGVMFMVOMB-FFLXTHMBSA-N. The full InChI is InChI=1S/C41H59F3N6O9/c1-39(2)20-26-28(58-39)22-50(37(56)31(25-15-11-8-12-16-25)48-38(57)59-40(3,4)41(42,43)44)32(26)34(53)46-27(19-23-17-18-23)33(52)35(54)45-21-29(51)47-30(36(55)49(5)6)24-13-9-7-10-14-24/h7,9-10,13,23-28,30-32H,8,11-12,14-22H2,1-6H3,(H,45,54)(H,46,53)(H,47,51)(H,48,57)/t24?,26-,27?,28-,30-,31-,32-/m0/s1.

What are the key properties of (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(1S)-2-[(3aR,4S,6aR)-4-[[4-[[2-[[(1S)-1-cyclohexa-2,4-dien-1-yl-2-(dimethylamino)-2-oxoethyl]amino]-2-oxoethyl]amino]-1-cyclopropyl-3,4-dioxobutan-2-yl]carbamoyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]pyrrol-5-yl]-1-cyclohexyl-2-oxoethyl]carbamate?

(1,1,1-trifluoro-2-methylpropan-2-yl) N-[(1S)-2-[(3aR,4S,6aR)-4-[[4-[[2-[[(1S)-1-cyclohexa-2,4-dien-1-yl-2-(dimethylamino)-2-oxoethyl]amino]-2-oxoethyl]amino]-1-cyclopropyl-3,4-dioxobutan-2-yl]carbamoyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]pyrrol-5-yl]-1-cyclohexyl-2-oxoethyl]carbamate has a molecular weight of 836.95 g/mol, XLogP of 3.07, 15 rotatable bonds, 4 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-[(1S)-2-[(3aR,4S,6aR)-4-[[4-[[2-[[(1S)-1-cyclohexa-2,4-dien-1-yl-2-(dimethylamino)-2-oxoethyl]amino]-2-oxoethyl]amino]-1-cyclopropyl-3,4-dioxobutan-2-yl]carbamoyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]pyrrol-5-yl]-1-cyclohexyl-2-oxoethyl]carbamate is sourced from PubChem (CID 162604101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).