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

C40H61NO7S — CID 58132810

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

(3R)-1-[(1R,2S)-3-[(2S)-2-tert-butyl-5-[1-[(2R)-1,1-dioxothian-2-yl]cyclohexyl]-4-oxopentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-(cyclopropylmethyl)non-8-ene-1,4,5-trione (PubChem CID 58132810) has the molecular formula C40H61NO7S and a molecular weight of 699.99 g/mol. Its IUPAC name is (3R)-1-[(1R,2S)-3-[(2S)-2-tert-butyl-5-[1-[(2R)-1,1-dioxothian-2-yl]cyclohexyl]-4-oxopentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-(cyclopropylmethyl)non-8-ene-1,4,5-trione.

Molecular Properties

• Compound Name: (3R)-1-[(1R,2S)-3-[(2S)-2-tert-butyl-5-[1-[(2R)-1,1-dioxothian-2-yl]cyclohexyl]-4-oxopentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-(cyclopropylmethyl)non-8-ene-1,4,5-trione
• PubChem CID: 58132810
• Molecular Formula: C40H61NO7S
• Molecular Weight: 699.99 g/mol
• Exact Mass: 699.42
• IUPAC Name: (3R)-1-[(1R,2S)-3-[(2S)-2-tert-butyl-5-[1-[(2R)-1,1-dioxothian-2-yl]cyclohexyl]-4-oxopentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-(cyclopropylmethyl)non-8-ene-1,4,5-trione
• SMILES: C=CCCC(=O)C(=O)[C@@H](CC(=O)[C@@H]1[C@@H]2C(CN1C(=O)[C@@H](CC(=O)CC1([C@H]3CCCCS3(=O)=O)CCCCC1)C(C)(C)C)C2(C)C)CC1CC1
• InChI: InChI=1S/C40H61NO7S/c1-7-8-14-31(43)36(45)27(21-26-16-17-26)22-32(44)35-34-30(39(34,5)6)25-41(35)37(46)29(38(2,3)4)23-28(42)24-40(18-11-9-12-19-40)33-15-10-13-20-49(33,47)48/h7,26-27,29-30,33-35H,1,8-25H2,2-6H3/t27-,29-,30?,33-,34+,35-/m1/s1
• InChIKey: VWIAJKRQBTXKAW-CXCZCPIJSA-N
• XLogP: 6.88
• TPSA: 122.73 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	699.99
LogP ≤ 5	6.88
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)-1-[(1R,2S)-3-[(2S)-2-tert-butyl-5-[1-[(2R)-1,1-dioxothian-2-yl]cyclohexyl]-4-oxopentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-(cyclopropylmethyl)non-8-ene-1,4,5-trione?

The IUPAC name of (3R)-1-[(1R,2S)-3-[(2S)-2-tert-butyl-5-[1-[(2R)-1,1-dioxothian-2-yl]cyclohexyl]-4-oxopentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-(cyclopropylmethyl)non-8-ene-1,4,5-trione (CID 58132810) is (3R)-1-[(1R,2S)-3-[(2S)-2-tert-butyl-5-[1-[(2R)-1,1-dioxothian-2-yl]cyclohexyl]-4-oxopentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-(cyclopropylmethyl)non-8-ene-1,4,5-trione.

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

The canonical SMILES for (3R)-1-[(1R,2S)-3-[(2S)-2-tert-butyl-5-[1-[(2R)-1,1-dioxothian-2-yl]cyclohexyl]-4-oxopentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-(cyclopropylmethyl)non-8-ene-1,4,5-trione is C=CCCC(=O)C(=O)[C@@H](CC(=O)[C@@H]1[C@@H]2C(CN1C(=O)[C@@H](CC(=O)CC1([C@H]3CCCCS3(=O)=O)CCCCC1)C(C)(C)C)C2(C)C)CC1CC1.

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

The InChIKey is VWIAJKRQBTXKAW-CXCZCPIJSA-N. The full InChI is InChI=1S/C40H61NO7S/c1-7-8-14-31(43)36(45)27(21-26-16-17-26)22-32(44)35-34-30(39(34,5)6)25-41(35)37(46)29(38(2,3)4)23-28(42)24-40(18-11-9-12-19-40)33-15-10-13-20-49(33,47)48/h7,26-27,29-30,33-35H,1,8-25H2,2-6H3/t27-,29-,30?,33-,34+,35-/m1/s1.

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

(3R)-1-[(1R,2S)-3-[(2S)-2-tert-butyl-5-[1-[(2R)-1,1-dioxothian-2-yl]cyclohexyl]-4-oxopentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-(cyclopropylmethyl)non-8-ene-1,4,5-trione has a molecular weight of 699.99 g/mol, XLogP of 6.88, 16 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-1-[(1R,2S)-3-[(2S)-2-tert-butyl-5-[1-[(2R)-1,1-dioxothian-2-yl]cyclohexyl]-4-oxopentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-(cyclopropylmethyl)non-8-ene-1,4,5-trione is sourced from PubChem (CID 58132810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).