tert-butyl N-[(1S)-1-(2,3-dihydro-1H-inden-2-yl)-2-[(1S,2R,5S)-2-[[1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-6,6,6-trifluoro-1,2-dioxohexan-3-yl]carbamoyl]-6,6-dimethyl-3-bicyclo[3.1.0]hexanyl]-2-oxoethyl]carbamate

C43H54F3N5O8 — CID 58769785

About tert-butyl N-[(1S)-1-(2,3-dihydro-1H-inden-2-yl)-2-[(1S,2R,5S)-2-[[1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-6,6,6-trifluoro-1,2-dioxohexan-3-yl]carbamoyl]-6,6-dimethyl-3-bicyclo[3.1.0]hexanyl]-2-oxoethyl]carbamate

tert-butyl N-[(1S)-1-(2,3-dihydro-1H-inden-2-yl)-2-[(1S,2R,5S)-2-[[1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-6,6,6-trifluoro-1,2-dioxohexan-3-yl]carbamoyl]-6,6-dimethyl-3-bicyclo[3.1.0]hexanyl]-2-oxoethyl]carbamate (PubChem CID 58769785) has the molecular formula C43H54F3N5O8 and a molecular weight of 825.93 g/mol. Its IUPAC name is tert-butyl N-[(1S)-1-(2,3-dihydro-1H-inden-2-yl)-2-[(1S,2R,5S)-2-[[1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-6,6,6-trifluoro-1,2-dioxohexan-3-yl]carbamoyl]-6,6-dimethyl-3-bicyclo[3.1.0]hexanyl]-2-oxoethyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(1S)-1-(2,3-dihydro-1H-inden-2-yl)-2-[(1S,2R,5S)-2-[[1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-6,6,6-trifluoro-1,2-dioxohexan-3-yl]carbamoyl]-6,6-dimethyl-3-bicyclo[3.1.0]hexanyl]-2-oxoethyl]carbamate
• PubChem CID: 58769785
• Molecular Formula: C43H54F3N5O8
• Molecular Weight: 825.93 g/mol
• Exact Mass: 825.39
• IUPAC Name: tert-butyl N-[(1S)-1-(2,3-dihydro-1H-inden-2-yl)-2-[(1S,2R,5S)-2-[[1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-6,6,6-trifluoro-1,2-dioxohexan-3-yl]carbamoyl]-6,6-dimethyl-3-bicyclo[3.1.0]hexanyl]-2-oxoethyl]carbamate
• SMILES: CN(C)C(=O)[C@@H](NC(=O)CNC(=O)C(=O)C(CCC(F)(F)F)NC(=O)[C@H]1C(C(=O)[C@@H](NC(=O)OC(C)(C)C)C2Cc3ccccc3C2)C[C@H]2[C@@H]1C2(C)C)c1ccccc1
• InChI: InChI=1S/C43H54F3N5O8/c1-41(2,3)59-40(58)50-33(26-19-24-15-11-12-16-25(24)20-26)35(53)27-21-28-32(42(28,4)5)31(27)37(55)48-29(17-18-43(44,45)46)36(54)38(56)47-22-30(52)49-34(39(57)51(6)7)23-13-9-8-10-14-23/h8-16,26-29,31-34H,17-22H2,1-7H3,(H,47,56)(H,48,55)(H,49,52)(H,50,58)/t27?,28-,29?,31-,32-,33-,34-/m0/s1
• InChIKey: MDMFLRIAOOOZGU-BCBLMQIPSA-N
• XLogP: 4.23
• TPSA: 180.08 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	825.93
LogP ≤ 5	4.23
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)-1-(2,3-dihydro-1H-inden-2-yl)-2-[(1S,2R,5S)-2-[[1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-6,6,6-trifluoro-1,2-dioxohexan-3-yl]carbamoyl]-6,6-dimethyl-3-bicyclo[3.1.0]hexanyl]-2-oxoethyl]carbamate?

The IUPAC name of tert-butyl N-[(1S)-1-(2,3-dihydro-1H-inden-2-yl)-2-[(1S,2R,5S)-2-[[1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-6,6,6-trifluoro-1,2-dioxohexan-3-yl]carbamoyl]-6,6-dimethyl-3-bicyclo[3.1.0]hexanyl]-2-oxoethyl]carbamate (CID 58769785) is tert-butyl N-[(1S)-1-(2,3-dihydro-1H-inden-2-yl)-2-[(1S,2R,5S)-2-[[1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-6,6,6-trifluoro-1,2-dioxohexan-3-yl]carbamoyl]-6,6-dimethyl-3-bicyclo[3.1.0]hexanyl]-2-oxoethyl]carbamate.

What is the SMILES notation for tert-butyl N-[(1S)-1-(2,3-dihydro-1H-inden-2-yl)-2-[(1S,2R,5S)-2-[[1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-6,6,6-trifluoro-1,2-dioxohexan-3-yl]carbamoyl]-6,6-dimethyl-3-bicyclo[3.1.0]hexanyl]-2-oxoethyl]carbamate?

The canonical SMILES for tert-butyl N-[(1S)-1-(2,3-dihydro-1H-inden-2-yl)-2-[(1S,2R,5S)-2-[[1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-6,6,6-trifluoro-1,2-dioxohexan-3-yl]carbamoyl]-6,6-dimethyl-3-bicyclo[3.1.0]hexanyl]-2-oxoethyl]carbamate is CN(C)C(=O)[C@@H](NC(=O)CNC(=O)C(=O)C(CCC(F)(F)F)NC(=O)[C@H]1C(C(=O)[C@@H](NC(=O)OC(C)(C)C)C2Cc3ccccc3C2)C[C@H]2[C@@H]1C2(C)C)c1ccccc1.

What is the InChIKey of tert-butyl N-[(1S)-1-(2,3-dihydro-1H-inden-2-yl)-2-[(1S,2R,5S)-2-[[1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-6,6,6-trifluoro-1,2-dioxohexan-3-yl]carbamoyl]-6,6-dimethyl-3-bicyclo[3.1.0]hexanyl]-2-oxoethyl]carbamate?

The InChIKey is MDMFLRIAOOOZGU-BCBLMQIPSA-N. The full InChI is InChI=1S/C43H54F3N5O8/c1-41(2,3)59-40(58)50-33(26-19-24-15-11-12-16-25(24)20-26)35(53)27-21-28-32(42(28,4)5)31(27)37(55)48-29(17-18-43(44,45)46)36(54)38(56)47-22-30(52)49-34(39(57)51(6)7)23-13-9-8-10-14-23/h8-16,26-29,31-34H,17-22H2,1-7H3,(H,47,56)(H,48,55)(H,49,52)(H,50,58)/t27?,28-,29?,31-,32-,33-,34-/m0/s1.

What are the key properties of tert-butyl N-[(1S)-1-(2,3-dihydro-1H-inden-2-yl)-2-[(1S,2R,5S)-2-[[1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-6,6,6-trifluoro-1,2-dioxohexan-3-yl]carbamoyl]-6,6-dimethyl-3-bicyclo[3.1.0]hexanyl]-2-oxoethyl]carbamate?

tert-butyl N-[(1S)-1-(2,3-dihydro-1H-inden-2-yl)-2-[(1S,2R,5S)-2-[[1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-6,6,6-trifluoro-1,2-dioxohexan-3-yl]carbamoyl]-6,6-dimethyl-3-bicyclo[3.1.0]hexanyl]-2-oxoethyl]carbamate has a molecular weight of 825.93 g/mol, XLogP of 4.23, 15 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(1S)-1-(2,3-dihydro-1H-inden-2-yl)-2-[(1S,2R,5S)-2-[[1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-6,6,6-trifluoro-1,2-dioxohexan-3-yl]carbamoyl]-6,6-dimethyl-3-bicyclo[3.1.0]hexanyl]-2-oxoethyl]carbamate is sourced from PubChem (CID 58769785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).