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

C41H61N5O8 — CID 58769802

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

tert-butyl N-[(1S)-1-cyclohexyl-2-[(1S,2R,5S)-2-[[(3R)-1-[[2-[[(1R)-3-(dimethylamino)-3-oxo-1-phenylpropyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-6,6-dimethyl-3-bicyclo[3.1.0]hexanyl]-2-oxoethyl]carbamate (PubChem CID 58769802) has the molecular formula C41H61N5O8 and a molecular weight of 751.97 g/mol. Its IUPAC name is tert-butyl N-[(1S)-1-cyclohexyl-2-[(1S,2R,5S)-2-[[(3R)-1-[[2-[[(1R)-3-(dimethylamino)-3-oxo-1-phenylpropyl]amino]-2-oxoethyl]amino]-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-cyclohexyl-2-[(1S,2R,5S)-2-[[(3R)-1-[[2-[[(1R)-3-(dimethylamino)-3-oxo-1-phenylpropyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-6,6-dimethyl-3-bicyclo[3.1.0]hexanyl]-2-oxoethyl]carbamate
• PubChem CID: 58769802
• Molecular Formula: C41H61N5O8
• Molecular Weight: 751.97 g/mol
• Exact Mass: 751.45
• IUPAC Name: tert-butyl N-[(1S)-1-cyclohexyl-2-[(1S,2R,5S)-2-[[(3R)-1-[[2-[[(1R)-3-(dimethylamino)-3-oxo-1-phenylpropyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-6,6-dimethyl-3-bicyclo[3.1.0]hexanyl]-2-oxoethyl]carbamate
• SMILES: CCC[C@@H](NC(=O)[C@H]1C(C(=O)[C@@H](NC(=O)OC(C)(C)C)C2CCCCC2)C[C@H]2[C@@H]1C2(C)C)C(=O)C(=O)NCC(=O)N[C@H](CC(=O)N(C)C)c1ccccc1
• InChI: InChI=1S/C41H61N5O8/c1-9-16-28(36(50)38(52)42-23-30(47)43-29(22-31(48)46(7)8)24-17-12-10-13-18-24)44-37(51)32-26(21-27-33(32)41(27,5)6)35(49)34(25-19-14-11-15-20-25)45-39(53)54-40(2,3)4/h10,12-13,17-18,25-29,32-34H,9,11,14-16,19-23H2,1-8H3,(H,42,52)(H,43,47)(H,44,51)(H,45,53)/t26?,27-,28+,29+,32-,33-,34-/m0/s1
• InChIKey: VIJWQDCNLJQVLT-ROSMNJSFSA-N
• XLogP: 4.24
• TPSA: 180.08 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	751.97
LogP ≤ 5	4.24
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-cyclohexyl-2-[(1S,2R,5S)-2-[[(3R)-1-[[2-[[(1R)-3-(dimethylamino)-3-oxo-1-phenylpropyl]amino]-2-oxoethyl]amino]-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-cyclohexyl-2-[(1S,2R,5S)-2-[[(3R)-1-[[2-[[(1R)-3-(dimethylamino)-3-oxo-1-phenylpropyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-6,6-dimethyl-3-bicyclo[3.1.0]hexanyl]-2-oxoethyl]carbamate (CID 58769802) is tert-butyl N-[(1S)-1-cyclohexyl-2-[(1S,2R,5S)-2-[[(3R)-1-[[2-[[(1R)-3-(dimethylamino)-3-oxo-1-phenylpropyl]amino]-2-oxoethyl]amino]-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-cyclohexyl-2-[(1S,2R,5S)-2-[[(3R)-1-[[2-[[(1R)-3-(dimethylamino)-3-oxo-1-phenylpropyl]amino]-2-oxoethyl]amino]-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-cyclohexyl-2-[(1S,2R,5S)-2-[[(3R)-1-[[2-[[(1R)-3-(dimethylamino)-3-oxo-1-phenylpropyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-6,6-dimethyl-3-bicyclo[3.1.0]hexanyl]-2-oxoethyl]carbamate is CCC[C@@H](NC(=O)[C@H]1C(C(=O)[C@@H](NC(=O)OC(C)(C)C)C2CCCCC2)C[C@H]2[C@@H]1C2(C)C)C(=O)C(=O)NCC(=O)N[C@H](CC(=O)N(C)C)c1ccccc1.

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

The InChIKey is VIJWQDCNLJQVLT-ROSMNJSFSA-N. The full InChI is InChI=1S/C41H61N5O8/c1-9-16-28(36(50)38(52)42-23-30(47)43-29(22-31(48)46(7)8)24-17-12-10-13-18-24)44-37(51)32-26(21-27-33(32)41(27,5)6)35(49)34(25-19-14-11-15-20-25)45-39(53)54-40(2,3)4/h10,12-13,17-18,25-29,32-34H,9,11,14-16,19-23H2,1-8H3,(H,42,52)(H,43,47)(H,44,51)(H,45,53)/t26?,27-,28+,29+,32-,33-,34-/m0/s1.

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

tert-butyl N-[(1S)-1-cyclohexyl-2-[(1S,2R,5S)-2-[[(3R)-1-[[2-[[(1R)-3-(dimethylamino)-3-oxo-1-phenylpropyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-6,6-dimethyl-3-bicyclo[3.1.0]hexanyl]-2-oxoethyl]carbamate has a molecular weight of 751.97 g/mol, XLogP of 4.24, 16 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-cyclohexyl-2-[(1S,2R,5S)-2-[[(3R)-1-[[2-[[(1R)-3-(dimethylamino)-3-oxo-1-phenylpropyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-6,6-dimethyl-3-bicyclo[3.1.0]hexanyl]-2-oxoethyl]carbamate is sourced from PubChem (CID 58769802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).