tert-butyl (3S,4S)-3-[(1R,2S,5S)-2-[(3R)-4-acetyloxy-6-cyclopropyl-3-methyl-5-oxohexanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-3-carbonyl]-4-heptoxypentanoate;tert-butyl (3S,4S)-3-[(1R,2S,5S)-2-[(3R)-6-cyclopropyl-4-hydroxy-3-methyl-5-oxohexanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-3-carbonyl]-4-heptoxypentanoate

C70H116N2O15 — CID 158328828

About tert-butyl (3S,4S)-3-[(1R,2S,5S)-2-[(3R)-4-acetyloxy-6-cyclopropyl-3-methyl-5-oxohexanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-3-carbonyl]-4-heptoxypentanoate;tert-butyl (3S,4S)-3-[(1R,2S,5S)-2-[(3R)-6-cyclopropyl-4-hydroxy-3-methyl-5-oxohexanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-3-carbonyl]-4-heptoxypentanoate

tert-butyl (3S,4S)-3-[(1R,2S,5S)-2-[(3R)-4-acetyloxy-6-cyclopropyl-3-methyl-5-oxohexanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-3-carbonyl]-4-heptoxypentanoate;tert-butyl (3S,4S)-3-[(1R,2S,5S)-2-[(3R)-6-cyclopropyl-4-hydroxy-3-methyl-5-oxohexanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-3-carbonyl]-4-heptoxypentanoate (PubChem CID 158328828) has the molecular formula C70H116N2O15 and a molecular weight of 1225.70 g/mol. Its IUPAC name is tert-butyl (3S,4S)-3-[(1R,2S,5S)-2-[(3R)-4-acetyloxy-6-cyclopropyl-3-methyl-5-oxohexanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-3-carbonyl]-4-heptoxypentanoate;tert-butyl (3S,4S)-3-[(1R,2S,5S)-2-[(3R)-6-cyclopropyl-4-hydroxy-3-methyl-5-oxohexanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-3-carbonyl]-4-heptoxypentanoate.

Molecular Properties

• Compound Name: tert-butyl (3S,4S)-3-[(1R,2S,5S)-2-[(3R)-4-acetyloxy-6-cyclopropyl-3-methyl-5-oxohexanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-3-carbonyl]-4-heptoxypentanoate;tert-butyl (3S,4S)-3-[(1R,2S,5S)-2-[(3R)-6-cyclopropyl-4-hydroxy-3-methyl-5-oxohexanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-3-carbonyl]-4-heptoxypentanoate
• PubChem CID: 158328828
• Molecular Formula: C70H116N2O15
• Molecular Weight: 1225.70 g/mol
• Exact Mass: 1224.84
• IUPAC Name: tert-butyl (3S,4S)-3-[(1R,2S,5S)-2-[(3R)-4-acetyloxy-6-cyclopropyl-3-methyl-5-oxohexanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-3-carbonyl]-4-heptoxypentanoate;tert-butyl (3S,4S)-3-[(1R,2S,5S)-2-[(3R)-6-cyclopropyl-4-hydroxy-3-methyl-5-oxohexanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-3-carbonyl]-4-heptoxypentanoate
• SMILES: CCCCCCCO[C@@H](C)[C@H](CC(=O)OC(C)(C)C)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)C[C@@H](C)C(O)C(=O)CC1CC1)C2(C)C.CCCCCCCO[C@@H](C)[C@H](CC(=O)OC(C)(C)C)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)C[C@@H](C)C(OC(C)=O)C(=O)CC1CC1)C2(C)C
• InChI: InChI=1S/C36H59NO8.C34H57NO7/c1-10-11-12-13-14-17-43-23(3)26(20-30(41)45-35(5,6)7)34(42)37-21-27-31(36(27,8)9)32(37)28(39)18-22(2)33(44-24(4)38)29(40)19-25-15-16-25;1-9-10-11-12-13-16-41-22(3)24(19-28(38)42-33(4,5)6)32(40)35-20-25-29(34(25,7)8)30(35)26(36)17-21(2)31(39)27(37)18-23-14-15-23/h22-23,25-27,31-33H,10-21H2,1-9H3;21-25,29-31,39H,9-20H2,1-8H3/t22-,23+,26+,27+,31+,32-,33?;21-,22+,24+,25+,29+,30-,31?/m11/s1
• InChIKey: GPTDUCSPRYCHRR-BVTFRGSPSA-N
• XLogP: 11.61
• TPSA: 226.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 15
• Rotatable Bonds: 37
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1225.70
LogP ≤ 5	11.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S,4S)-3-[(1R,2S,5S)-2-[(3R)-4-acetyloxy-6-cyclopropyl-3-methyl-5-oxohexanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-3-carbonyl]-4-heptoxypentanoate;tert-butyl (3S,4S)-3-[(1R,2S,5S)-2-[(3R)-6-cyclopropyl-4-hydroxy-3-methyl-5-oxohexanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-3-carbonyl]-4-heptoxypentanoate?

The IUPAC name of tert-butyl (3S,4S)-3-[(1R,2S,5S)-2-[(3R)-4-acetyloxy-6-cyclopropyl-3-methyl-5-oxohexanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-3-carbonyl]-4-heptoxypentanoate;tert-butyl (3S,4S)-3-[(1R,2S,5S)-2-[(3R)-6-cyclopropyl-4-hydroxy-3-methyl-5-oxohexanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-3-carbonyl]-4-heptoxypentanoate (CID 158328828) is tert-butyl (3S,4S)-3-[(1R,2S,5S)-2-[(3R)-4-acetyloxy-6-cyclopropyl-3-methyl-5-oxohexanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-3-carbonyl]-4-heptoxypentanoate;tert-butyl (3S,4S)-3-[(1R,2S,5S)-2-[(3R)-6-cyclopropyl-4-hydroxy-3-methyl-5-oxohexanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-3-carbonyl]-4-heptoxypentanoate.

What is the SMILES notation for tert-butyl (3S,4S)-3-[(1R,2S,5S)-2-[(3R)-4-acetyloxy-6-cyclopropyl-3-methyl-5-oxohexanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-3-carbonyl]-4-heptoxypentanoate;tert-butyl (3S,4S)-3-[(1R,2S,5S)-2-[(3R)-6-cyclopropyl-4-hydroxy-3-methyl-5-oxohexanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-3-carbonyl]-4-heptoxypentanoate?

The canonical SMILES for tert-butyl (3S,4S)-3-[(1R,2S,5S)-2-[(3R)-4-acetyloxy-6-cyclopropyl-3-methyl-5-oxohexanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-3-carbonyl]-4-heptoxypentanoate;tert-butyl (3S,4S)-3-[(1R,2S,5S)-2-[(3R)-6-cyclopropyl-4-hydroxy-3-methyl-5-oxohexanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-3-carbonyl]-4-heptoxypentanoate is CCCCCCCO[C@@H](C)[C@H](CC(=O)OC(C)(C)C)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)C[C@@H](C)C(O)C(=O)CC1CC1)C2(C)C.CCCCCCCO[C@@H](C)[C@H](CC(=O)OC(C)(C)C)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)C[C@@H](C)C(OC(C)=O)C(=O)CC1CC1)C2(C)C.

What is the InChIKey of tert-butyl (3S,4S)-3-[(1R,2S,5S)-2-[(3R)-4-acetyloxy-6-cyclopropyl-3-methyl-5-oxohexanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-3-carbonyl]-4-heptoxypentanoate;tert-butyl (3S,4S)-3-[(1R,2S,5S)-2-[(3R)-6-cyclopropyl-4-hydroxy-3-methyl-5-oxohexanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-3-carbonyl]-4-heptoxypentanoate?

The InChIKey is GPTDUCSPRYCHRR-BVTFRGSPSA-N. The full InChI is InChI=1S/C36H59NO8.C34H57NO7/c1-10-11-12-13-14-17-43-23(3)26(20-30(41)45-35(5,6)7)34(42)37-21-27-31(36(27,8)9)32(37)28(39)18-22(2)33(44-24(4)38)29(40)19-25-15-16-25;1-9-10-11-12-13-16-41-22(3)24(19-28(38)42-33(4,5)6)32(40)35-20-25-29(34(25,7)8)30(35)26(36)17-21(2)31(39)27(37)18-23-14-15-23/h22-23,25-27,31-33H,10-21H2,1-9H3;21-25,29-31,39H,9-20H2,1-8H3/t22-,23+,26+,27+,31+,32-,33?;21-,22+,24+,25+,29+,30-,31?/m11/s1.

What are the key properties of tert-butyl (3S,4S)-3-[(1R,2S,5S)-2-[(3R)-4-acetyloxy-6-cyclopropyl-3-methyl-5-oxohexanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-3-carbonyl]-4-heptoxypentanoate;tert-butyl (3S,4S)-3-[(1R,2S,5S)-2-[(3R)-6-cyclopropyl-4-hydroxy-3-methyl-5-oxohexanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-3-carbonyl]-4-heptoxypentanoate?

tert-butyl (3S,4S)-3-[(1R,2S,5S)-2-[(3R)-4-acetyloxy-6-cyclopropyl-3-methyl-5-oxohexanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-3-carbonyl]-4-heptoxypentanoate;tert-butyl (3S,4S)-3-[(1R,2S,5S)-2-[(3R)-6-cyclopropyl-4-hydroxy-3-methyl-5-oxohexanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-3-carbonyl]-4-heptoxypentanoate has a molecular weight of 1225.70 g/mol, XLogP of 11.61, 37 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3S,4S)-3-[(1R,2S,5S)-2-[(3R)-4-acetyloxy-6-cyclopropyl-3-methyl-5-oxohexanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-3-carbonyl]-4-heptoxypentanoate;tert-butyl (3S,4S)-3-[(1R,2S,5S)-2-[(3R)-6-cyclopropyl-4-hydroxy-3-methyl-5-oxohexanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-3-carbonyl]-4-heptoxypentanoate is sourced from PubChem (CID 158328828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).