tert-butyl N-[1-(4,4-difluorocyclohexyl)-2-[(1R,2S,5S)-2-[8-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-4,5,8-trioxo-3-propyloctanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]carbamate

C41H58F2N4O8 — CID 58263184

About tert-butyl N-[1-(4,4-difluorocyclohexyl)-2-[(1R,2S,5S)-2-[8-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-4,5,8-trioxo-3-propyloctanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]carbamate

tert-butyl N-[1-(4,4-difluorocyclohexyl)-2-[(1R,2S,5S)-2-[8-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-4,5,8-trioxo-3-propyloctanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]carbamate (PubChem CID 58263184) has the molecular formula C41H58F2N4O8 and a molecular weight of 772.93 g/mol. Its IUPAC name is tert-butyl N-[1-(4,4-difluorocyclohexyl)-2-[(1R,2S,5S)-2-[8-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-4,5,8-trioxo-3-propyloctanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-(4,4-difluorocyclohexyl)-2-[(1R,2S,5S)-2-[8-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-4,5,8-trioxo-3-propyloctanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]carbamate
• PubChem CID: 58263184
• Molecular Formula: C41H58F2N4O8
• Molecular Weight: 772.93 g/mol
• Exact Mass: 772.42
• IUPAC Name: tert-butyl N-[1-(4,4-difluorocyclohexyl)-2-[(1R,2S,5S)-2-[8-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-4,5,8-trioxo-3-propyloctanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]carbamate
• SMILES: CCCC(CC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)C(NC(=O)OC(C)(C)C)C1CCC(F)(F)CC1)C2(C)C)C(=O)C(=O)CCC(=O)N[C@H](C(=O)N(C)C)c1ccccc1
• InChI: InChI=1S/C41H58F2N4O8/c1-9-13-26(35(51)28(48)16-17-30(50)44-32(36(52)46(7)8)24-14-11-10-12-15-24)22-29(49)34-31-27(40(31,5)6)23-47(34)37(53)33(45-38(54)55-39(2,3)4)25-18-20-41(42,43)21-19-25/h10-12,14-15,25-27,31-34H,9,13,16-23H2,1-8H3,(H,44,50)(H,45,54)/t26?,27-,31-,32-,33?,34+/m0/s1
• InChIKey: MDUFJKOGZAKTGV-GBXATCNYSA-N
• XLogP: 5.43
• TPSA: 159.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	772.93
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-(4,4-difluorocyclohexyl)-2-[(1R,2S,5S)-2-[8-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-4,5,8-trioxo-3-propyloctanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]carbamate?

The IUPAC name of tert-butyl N-[1-(4,4-difluorocyclohexyl)-2-[(1R,2S,5S)-2-[8-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-4,5,8-trioxo-3-propyloctanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]carbamate (CID 58263184) is tert-butyl N-[1-(4,4-difluorocyclohexyl)-2-[(1R,2S,5S)-2-[8-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-4,5,8-trioxo-3-propyloctanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]carbamate.

What is the SMILES notation for tert-butyl N-[1-(4,4-difluorocyclohexyl)-2-[(1R,2S,5S)-2-[8-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-4,5,8-trioxo-3-propyloctanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]carbamate?

The canonical SMILES for tert-butyl N-[1-(4,4-difluorocyclohexyl)-2-[(1R,2S,5S)-2-[8-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-4,5,8-trioxo-3-propyloctanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]carbamate is CCCC(CC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)C(NC(=O)OC(C)(C)C)C1CCC(F)(F)CC1)C2(C)C)C(=O)C(=O)CCC(=O)N[C@H](C(=O)N(C)C)c1ccccc1.

What is the InChIKey of tert-butyl N-[1-(4,4-difluorocyclohexyl)-2-[(1R,2S,5S)-2-[8-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-4,5,8-trioxo-3-propyloctanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]carbamate?

The InChIKey is MDUFJKOGZAKTGV-GBXATCNYSA-N. The full InChI is InChI=1S/C41H58F2N4O8/c1-9-13-26(35(51)28(48)16-17-30(50)44-32(36(52)46(7)8)24-14-11-10-12-15-24)22-29(49)34-31-27(40(31,5)6)23-47(34)37(53)33(45-38(54)55-39(2,3)4)25-18-20-41(42,43)21-19-25/h10-12,14-15,25-27,31-34H,9,13,16-23H2,1-8H3,(H,44,50)(H,45,54)/t26?,27-,31-,32-,33?,34+/m0/s1.

What are the key properties of tert-butyl N-[1-(4,4-difluorocyclohexyl)-2-[(1R,2S,5S)-2-[8-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-4,5,8-trioxo-3-propyloctanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]carbamate?

tert-butyl N-[1-(4,4-difluorocyclohexyl)-2-[(1R,2S,5S)-2-[8-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-4,5,8-trioxo-3-propyloctanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]carbamate has a molecular weight of 772.93 g/mol, XLogP of 5.43, 16 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-(4,4-difluorocyclohexyl)-2-[(1R,2S,5S)-2-[8-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-4,5,8-trioxo-3-propyloctanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]carbamate is sourced from PubChem (CID 58263184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).