tert-butyl N-[(1S)-2-[(1S,2S,5R)-2-[3-(cyclobutylmethyl)-8-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-4,5,8-trioxooctanoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-1-cyclohexyl-2-oxoethyl]carbamate;propane

C44H66N4O8 — CID 123209877

About tert-butyl N-[(1S)-2-[(1S,2S,5R)-2-[3-(cyclobutylmethyl)-8-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-4,5,8-trioxooctanoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-1-cyclohexyl-2-oxoethyl]carbamate;propane

tert-butyl N-[(1S)-2-[(1S,2S,5R)-2-[3-(cyclobutylmethyl)-8-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-4,5,8-trioxooctanoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-1-cyclohexyl-2-oxoethyl]carbamate;propane (PubChem CID 123209877) has the molecular formula C44H66N4O8 and a molecular weight of 779.03 g/mol. Its IUPAC name is tert-butyl N-[(1S)-2-[(1S,2S,5R)-2-[3-(cyclobutylmethyl)-8-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-4,5,8-trioxooctanoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-1-cyclohexyl-2-oxoethyl]carbamate;propane.

Molecular Properties

• Compound Name: tert-butyl N-[(1S)-2-[(1S,2S,5R)-2-[3-(cyclobutylmethyl)-8-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-4,5,8-trioxooctanoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-1-cyclohexyl-2-oxoethyl]carbamate;propane
• PubChem CID: 123209877
• Molecular Formula: C44H66N4O8
• Molecular Weight: 779.03 g/mol
• Exact Mass: 778.49
• IUPAC Name: tert-butyl N-[(1S)-2-[(1S,2S,5R)-2-[3-(cyclobutylmethyl)-8-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-4,5,8-trioxooctanoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-1-cyclohexyl-2-oxoethyl]carbamate;propane
• SMILES: CCC.CN(C)C(=O)[C@@H](NC(=O)CCC(=O)C(=O)C(CC(=O)[C@@H]1[C@H]2C[C@H]2CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C1CCCCC1)CC1CCC1)c1ccccc1
• InChI: InChI=1S/C41H58N4O8.C3H8/c1-41(2,3)53-40(52)43-35(27-17-10-7-11-18-27)39(51)45-24-29-22-30(29)36(45)32(47)23-28(21-25-13-12-14-25)37(49)31(46)19-20-33(48)42-34(38(50)44(4)5)26-15-8-6-9-16-26;1-3-2/h6,8-9,15-16,25,27-30,34-36H,7,10-14,17-24H2,1-5H3,(H,42,48)(H,43,52);3H2,1-2H3/t28?,29-,30-,34-,35-,36-;/m0./s1
• InChIKey: RJQYIINFWFAXQG-WYEQVZSHSA-N
• XLogP: 6.35
• TPSA: 159.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	779.03
LogP ≤ 5	6.35
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-[(1S)-2-[(1S,2S,5R)-2-[3-(cyclobutylmethyl)-8-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-4,5,8-trioxooctanoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-1-cyclohexyl-2-oxoethyl]carbamate;propane?

The IUPAC name of tert-butyl N-[(1S)-2-[(1S,2S,5R)-2-[3-(cyclobutylmethyl)-8-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-4,5,8-trioxooctanoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-1-cyclohexyl-2-oxoethyl]carbamate;propane (CID 123209877) is tert-butyl N-[(1S)-2-[(1S,2S,5R)-2-[3-(cyclobutylmethyl)-8-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-4,5,8-trioxooctanoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-1-cyclohexyl-2-oxoethyl]carbamate;propane.

What is the SMILES notation for tert-butyl N-[(1S)-2-[(1S,2S,5R)-2-[3-(cyclobutylmethyl)-8-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-4,5,8-trioxooctanoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-1-cyclohexyl-2-oxoethyl]carbamate;propane?

The canonical SMILES for tert-butyl N-[(1S)-2-[(1S,2S,5R)-2-[3-(cyclobutylmethyl)-8-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-4,5,8-trioxooctanoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-1-cyclohexyl-2-oxoethyl]carbamate;propane is CCC.CN(C)C(=O)[C@@H](NC(=O)CCC(=O)C(=O)C(CC(=O)[C@@H]1[C@H]2C[C@H]2CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C1CCCCC1)CC1CCC1)c1ccccc1.

What is the InChIKey of tert-butyl N-[(1S)-2-[(1S,2S,5R)-2-[3-(cyclobutylmethyl)-8-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-4,5,8-trioxooctanoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-1-cyclohexyl-2-oxoethyl]carbamate;propane?

The InChIKey is RJQYIINFWFAXQG-WYEQVZSHSA-N. The full InChI is InChI=1S/C41H58N4O8.C3H8/c1-41(2,3)53-40(52)43-35(27-17-10-7-11-18-27)39(51)45-24-29-22-30(29)36(45)32(47)23-28(21-25-13-12-14-25)37(49)31(46)19-20-33(48)42-34(38(50)44(4)5)26-15-8-6-9-16-26;1-3-2/h6,8-9,15-16,25,27-30,34-36H,7,10-14,17-24H2,1-5H3,(H,42,48)(H,43,52);3H2,1-2H3/t28?,29-,30-,34-,35-,36-;/m0./s1.

What are the key properties of tert-butyl N-[(1S)-2-[(1S,2S,5R)-2-[3-(cyclobutylmethyl)-8-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-4,5,8-trioxooctanoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-1-cyclohexyl-2-oxoethyl]carbamate;propane?

tert-butyl N-[(1S)-2-[(1S,2S,5R)-2-[3-(cyclobutylmethyl)-8-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-4,5,8-trioxooctanoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-1-cyclohexyl-2-oxoethyl]carbamate;propane has a molecular weight of 779.03 g/mol, XLogP of 6.35, 16 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(1S)-2-[(1S,2S,5R)-2-[3-(cyclobutylmethyl)-8-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-4,5,8-trioxooctanoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-1-cyclohexyl-2-oxoethyl]carbamate;propane is sourced from PubChem (CID 123209877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).