N-tert-butyl-8-[(2S)-3-[(2S)-2-tert-butyl-6,6-dimethyl-4-oxoheptanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-6-(cyclobutylmethyl)-N-methyl-4,5,8-trioxooctane-1-sulfonamide;methyl 5-[(2S)-3-[(2S)-2-tert-butyl-6,6-dimethyl-4-oxoheptanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-(cyclobutylmethyl)-2-hydroxy-5-oxopentanoate

C69H115N3O13S — CID 159272684

About N-tert-butyl-8-[(2S)-3-[(2S)-2-tert-butyl-6,6-dimethyl-4-oxoheptanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-6-(cyclobutylmethyl)-N-methyl-4,5,8-trioxooctane-1-sulfonamide;methyl 5-[(2S)-3-[(2S)-2-tert-butyl-6,6-dimethyl-4-oxoheptanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-(cyclobutylmethyl)-2-hydroxy-5-oxopentanoate

N-tert-butyl-8-[(2S)-3-[(2S)-2-tert-butyl-6,6-dimethyl-4-oxoheptanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-6-(cyclobutylmethyl)-N-methyl-4,5,8-trioxooctane-1-sulfonamide;methyl 5-[(2S)-3-[(2S)-2-tert-butyl-6,6-dimethyl-4-oxoheptanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-(cyclobutylmethyl)-2-hydroxy-5-oxopentanoate (PubChem CID 159272684) has the molecular formula C69H115N3O13S and a molecular weight of 1226.75 g/mol. Its IUPAC name is N-tert-butyl-8-[(2S)-3-[(2S)-2-tert-butyl-6,6-dimethyl-4-oxoheptanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-6-(cyclobutylmethyl)-N-methyl-4,5,8-trioxooctane-1-sulfonamide;methyl 5-[(2S)-3-[(2S)-2-tert-butyl-6,6-dimethyl-4-oxoheptanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-(cyclobutylmethyl)-2-hydroxy-5-oxopentanoate.

Molecular Properties

• Compound Name: N-tert-butyl-8-[(2S)-3-[(2S)-2-tert-butyl-6,6-dimethyl-4-oxoheptanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-6-(cyclobutylmethyl)-N-methyl-4,5,8-trioxooctane-1-sulfonamide;methyl 5-[(2S)-3-[(2S)-2-tert-butyl-6,6-dimethyl-4-oxoheptanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-(cyclobutylmethyl)-2-hydroxy-5-oxopentanoate
• PubChem CID: 159272684
• Molecular Formula: C69H115N3O13S
• Molecular Weight: 1226.75 g/mol
• Exact Mass: 1225.82
• IUPAC Name: N-tert-butyl-8-[(2S)-3-[(2S)-2-tert-butyl-6,6-dimethyl-4-oxoheptanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-6-(cyclobutylmethyl)-N-methyl-4,5,8-trioxooctane-1-sulfonamide;methyl 5-[(2S)-3-[(2S)-2-tert-butyl-6,6-dimethyl-4-oxoheptanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-(cyclobutylmethyl)-2-hydroxy-5-oxopentanoate
• SMILES: CN(C(C)(C)C)S(=O)(=O)CCCC(=O)C(=O)C(CC(=O)[C@@H]1C2C(CN1C(=O)[C@@H](CC(=O)CC(C)(C)C)C(C)(C)C)C2(C)C)CC1CCC1.COC(=O)C(O)C(CC(=O)[C@@H]1C2C(CN1C(=O)[C@@H](CC(=O)CC(C)(C)C)C(C)(C)C)C2(C)C)CC1CCC1
• InChI: InChI=1S/C38H64N2O7S.C31H51NO6/c1-35(2,3)22-26(41)21-27(36(4,5)6)34(45)40-23-28-31(38(28,10)11)32(40)30(43)20-25(19-24-15-13-16-24)33(44)29(42)17-14-18-48(46,47)39(12)37(7,8)9;1-29(2,3)16-20(33)15-21(30(4,5)6)27(36)32-17-22-24(31(22,7)8)25(32)23(34)14-19(13-18-11-10-12-18)26(35)28(37)38-9/h24-25,27-28,31-32H,13-23H2,1-12H3;18-19,21-22,24-26,35H,10-17H2,1-9H3/t25?,27-,28?,31?,32-;19?,21-,22?,24?,25-,26?/m11/s1
• InChIKey: KXXHSBYSOSJBEX-GRPJKFOBSA-N
• XLogP: 11.10
• TPSA: 226.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 27
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1226.75
LogP ≤ 5	11.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

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 N-tert-butyl-8-[(2S)-3-[(2S)-2-tert-butyl-6,6-dimethyl-4-oxoheptanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-6-(cyclobutylmethyl)-N-methyl-4,5,8-trioxooctane-1-sulfonamide;methyl 5-[(2S)-3-[(2S)-2-tert-butyl-6,6-dimethyl-4-oxoheptanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-(cyclobutylmethyl)-2-hydroxy-5-oxopentanoate?

The IUPAC name of N-tert-butyl-8-[(2S)-3-[(2S)-2-tert-butyl-6,6-dimethyl-4-oxoheptanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-6-(cyclobutylmethyl)-N-methyl-4,5,8-trioxooctane-1-sulfonamide;methyl 5-[(2S)-3-[(2S)-2-tert-butyl-6,6-dimethyl-4-oxoheptanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-(cyclobutylmethyl)-2-hydroxy-5-oxopentanoate (CID 159272684) is N-tert-butyl-8-[(2S)-3-[(2S)-2-tert-butyl-6,6-dimethyl-4-oxoheptanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-6-(cyclobutylmethyl)-N-methyl-4,5,8-trioxooctane-1-sulfonamide;methyl 5-[(2S)-3-[(2S)-2-tert-butyl-6,6-dimethyl-4-oxoheptanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-(cyclobutylmethyl)-2-hydroxy-5-oxopentanoate.

What is the SMILES notation for N-tert-butyl-8-[(2S)-3-[(2S)-2-tert-butyl-6,6-dimethyl-4-oxoheptanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-6-(cyclobutylmethyl)-N-methyl-4,5,8-trioxooctane-1-sulfonamide;methyl 5-[(2S)-3-[(2S)-2-tert-butyl-6,6-dimethyl-4-oxoheptanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-(cyclobutylmethyl)-2-hydroxy-5-oxopentanoate?

The canonical SMILES for N-tert-butyl-8-[(2S)-3-[(2S)-2-tert-butyl-6,6-dimethyl-4-oxoheptanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-6-(cyclobutylmethyl)-N-methyl-4,5,8-trioxooctane-1-sulfonamide;methyl 5-[(2S)-3-[(2S)-2-tert-butyl-6,6-dimethyl-4-oxoheptanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-(cyclobutylmethyl)-2-hydroxy-5-oxopentanoate is CN(C(C)(C)C)S(=O)(=O)CCCC(=O)C(=O)C(CC(=O)[C@@H]1C2C(CN1C(=O)[C@@H](CC(=O)CC(C)(C)C)C(C)(C)C)C2(C)C)CC1CCC1.COC(=O)C(O)C(CC(=O)[C@@H]1C2C(CN1C(=O)[C@@H](CC(=O)CC(C)(C)C)C(C)(C)C)C2(C)C)CC1CCC1.

What is the InChIKey of N-tert-butyl-8-[(2S)-3-[(2S)-2-tert-butyl-6,6-dimethyl-4-oxoheptanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-6-(cyclobutylmethyl)-N-methyl-4,5,8-trioxooctane-1-sulfonamide;methyl 5-[(2S)-3-[(2S)-2-tert-butyl-6,6-dimethyl-4-oxoheptanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-(cyclobutylmethyl)-2-hydroxy-5-oxopentanoate?

The InChIKey is KXXHSBYSOSJBEX-GRPJKFOBSA-N. The full InChI is InChI=1S/C38H64N2O7S.C31H51NO6/c1-35(2,3)22-26(41)21-27(36(4,5)6)34(45)40-23-28-31(38(28,10)11)32(40)30(43)20-25(19-24-15-13-16-24)33(44)29(42)17-14-18-48(46,47)39(12)37(7,8)9;1-29(2,3)16-20(33)15-21(30(4,5)6)27(36)32-17-22-24(31(22,7)8)25(32)23(34)14-19(13-18-11-10-12-18)26(35)28(37)38-9/h24-25,27-28,31-32H,13-23H2,1-12H3;18-19,21-22,24-26,35H,10-17H2,1-9H3/t25?,27-,28?,31?,32-;19?,21-,22?,24?,25-,26?/m11/s1.

What are the key properties of N-tert-butyl-8-[(2S)-3-[(2S)-2-tert-butyl-6,6-dimethyl-4-oxoheptanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-6-(cyclobutylmethyl)-N-methyl-4,5,8-trioxooctane-1-sulfonamide;methyl 5-[(2S)-3-[(2S)-2-tert-butyl-6,6-dimethyl-4-oxoheptanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-(cyclobutylmethyl)-2-hydroxy-5-oxopentanoate?

N-tert-butyl-8-[(2S)-3-[(2S)-2-tert-butyl-6,6-dimethyl-4-oxoheptanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-6-(cyclobutylmethyl)-N-methyl-4,5,8-trioxooctane-1-sulfonamide;methyl 5-[(2S)-3-[(2S)-2-tert-butyl-6,6-dimethyl-4-oxoheptanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-(cyclobutylmethyl)-2-hydroxy-5-oxopentanoate has a molecular weight of 1226.75 g/mol, XLogP of 11.10, 27 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for N-tert-butyl-8-[(2S)-3-[(2S)-2-tert-butyl-6,6-dimethyl-4-oxoheptanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-6-(cyclobutylmethyl)-N-methyl-4,5,8-trioxooctane-1-sulfonamide;methyl 5-[(2S)-3-[(2S)-2-tert-butyl-6,6-dimethyl-4-oxoheptanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-(cyclobutylmethyl)-2-hydroxy-5-oxopentanoate is sourced from PubChem (CID 159272684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).