(3R)-3-butyl-1-[(1R,2S,5S)-3-[(2S)-2-tert-butyl-5-[1-(1,1-dioxothian-2-yl)cyclohexyl]-4-oxopentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]non-8-ene-1,4,5-trione

C40H63NO7S — CID 160856374

About (3R)-3-butyl-1-[(1R,2S,5S)-3-[(2S)-2-tert-butyl-5-[1-(1,1-dioxothian-2-yl)cyclohexyl]-4-oxopentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]non-8-ene-1,4,5-trione

(3R)-3-butyl-1-[(1R,2S,5S)-3-[(2S)-2-tert-butyl-5-[1-(1,1-dioxothian-2-yl)cyclohexyl]-4-oxopentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]non-8-ene-1,4,5-trione (PubChem CID 160856374) has the molecular formula C40H63NO7S and a molecular weight of 702.01 g/mol. Its IUPAC name is (3R)-3-butyl-1-[(1R,2S,5S)-3-[(2S)-2-tert-butyl-5-[1-(1,1-dioxothian-2-yl)cyclohexyl]-4-oxopentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]non-8-ene-1,4,5-trione.

Molecular Properties

• Compound Name: (3R)-3-butyl-1-[(1R,2S,5S)-3-[(2S)-2-tert-butyl-5-[1-(1,1-dioxothian-2-yl)cyclohexyl]-4-oxopentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]non-8-ene-1,4,5-trione
• PubChem CID: 160856374
• Molecular Formula: C40H63NO7S
• Molecular Weight: 702.01 g/mol
• Exact Mass: 701.43
• IUPAC Name: (3R)-3-butyl-1-[(1R,2S,5S)-3-[(2S)-2-tert-butyl-5-[1-(1,1-dioxothian-2-yl)cyclohexyl]-4-oxopentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]non-8-ene-1,4,5-trione
• SMILES: C=CCCC(=O)C(=O)[C@H](CCCC)CC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](CC(=O)CC1(C3CCCCS3(=O)=O)CCCCC1)C(C)(C)C)C2(C)C
• InChI: InChI=1S/C40H63NO7S/c1-8-10-17-27(36(45)31(43)18-11-9-2)23-32(44)35-34-30(39(34,6)7)26-41(35)37(46)29(38(3,4)5)24-28(42)25-40(20-14-12-15-21-40)33-19-13-16-22-49(33,47)48/h9,27,29-30,33-35H,2,8,10-26H2,1,3-7H3/t27-,29-,30+,33?,34+,35-/m1/s1
• InChIKey: QYFHUUMCJGWFPO-BYQIRINXSA-N
• XLogP: 7.27
• TPSA: 122.73 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 17
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	702.01
LogP ≤ 5	7.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3R)-3-butyl-1-[(1R,2S,5S)-3-[(2S)-2-tert-butyl-5-[1-(1,1-dioxothian-2-yl)cyclohexyl]-4-oxopentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]non-8-ene-1,4,5-trione?

The IUPAC name of (3R)-3-butyl-1-[(1R,2S,5S)-3-[(2S)-2-tert-butyl-5-[1-(1,1-dioxothian-2-yl)cyclohexyl]-4-oxopentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]non-8-ene-1,4,5-trione (CID 160856374) is (3R)-3-butyl-1-[(1R,2S,5S)-3-[(2S)-2-tert-butyl-5-[1-(1,1-dioxothian-2-yl)cyclohexyl]-4-oxopentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]non-8-ene-1,4,5-trione.

What is the SMILES notation for (3R)-3-butyl-1-[(1R,2S,5S)-3-[(2S)-2-tert-butyl-5-[1-(1,1-dioxothian-2-yl)cyclohexyl]-4-oxopentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]non-8-ene-1,4,5-trione?

The canonical SMILES for (3R)-3-butyl-1-[(1R,2S,5S)-3-[(2S)-2-tert-butyl-5-[1-(1,1-dioxothian-2-yl)cyclohexyl]-4-oxopentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]non-8-ene-1,4,5-trione is C=CCCC(=O)C(=O)[C@H](CCCC)CC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](CC(=O)CC1(C3CCCCS3(=O)=O)CCCCC1)C(C)(C)C)C2(C)C.

What is the InChIKey of (3R)-3-butyl-1-[(1R,2S,5S)-3-[(2S)-2-tert-butyl-5-[1-(1,1-dioxothian-2-yl)cyclohexyl]-4-oxopentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]non-8-ene-1,4,5-trione?

The InChIKey is QYFHUUMCJGWFPO-BYQIRINXSA-N. The full InChI is InChI=1S/C40H63NO7S/c1-8-10-17-27(36(45)31(43)18-11-9-2)23-32(44)35-34-30(39(34,6)7)26-41(35)37(46)29(38(3,4)5)24-28(42)25-40(20-14-12-15-21-40)33-19-13-16-22-49(33,47)48/h9,27,29-30,33-35H,2,8,10-26H2,1,3-7H3/t27-,29-,30+,33?,34+,35-/m1/s1.

What are the key properties of (3R)-3-butyl-1-[(1R,2S,5S)-3-[(2S)-2-tert-butyl-5-[1-(1,1-dioxothian-2-yl)cyclohexyl]-4-oxopentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]non-8-ene-1,4,5-trione?

(3R)-3-butyl-1-[(1R,2S,5S)-3-[(2S)-2-tert-butyl-5-[1-(1,1-dioxothian-2-yl)cyclohexyl]-4-oxopentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]non-8-ene-1,4,5-trione has a molecular weight of 702.01 g/mol, XLogP of 7.27, 17 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-butyl-1-[(1R,2S,5S)-3-[(2S)-2-tert-butyl-5-[1-(1,1-dioxothian-2-yl)cyclohexyl]-4-oxopentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]non-8-ene-1,4,5-trione is sourced from PubChem (CID 160856374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).