(2S)-3-[(2S)-2-[[1-(4,4-dioxo-1,4-oxathian-3-yl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-N-[(2S)-1-oxo-1-[3-(prop-2-enylamino)oxiran-2-yl]hexan-2-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide

C36H59N5O8S — CID 163415260

About (2S)-3-[(2S)-2-[[1-(4,4-dioxo-1,4-oxathian-3-yl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-N-[(2S)-1-oxo-1-[3-(prop-2-enylamino)oxiran-2-yl]hexan-2-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide

(2S)-3-[(2S)-2-[[1-(4,4-dioxo-1,4-oxathian-3-yl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-N-[(2S)-1-oxo-1-[3-(prop-2-enylamino)oxiran-2-yl]hexan-2-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide (PubChem CID 163415260) has the molecular formula C36H59N5O8S and a molecular weight of 721.96 g/mol. Its IUPAC name is (2S)-3-[(2S)-2-[[1-(4,4-dioxo-1,4-oxathian-3-yl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-N-[(2S)-1-oxo-1-[3-(prop-2-enylamino)oxiran-2-yl]hexan-2-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-3-[(2S)-2-[[1-(4,4-dioxo-1,4-oxathian-3-yl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-N-[(2S)-1-oxo-1-[3-(prop-2-enylamino)oxiran-2-yl]hexan-2-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
• PubChem CID: 163415260
• Molecular Formula: C36H59N5O8S
• Molecular Weight: 721.96 g/mol
• Exact Mass: 721.41
• IUPAC Name: (2S)-3-[(2S)-2-[[1-(4,4-dioxo-1,4-oxathian-3-yl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-N-[(2S)-1-oxo-1-[3-(prop-2-enylamino)oxiran-2-yl]hexan-2-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
• SMILES: C=CCNC1OC1C(=O)[C@H](CCCC)NC(=O)[C@@H]1C2C(CN1C(=O)[C@@H](NC(=O)NC1(C3COCCS3(=O)=O)CCCCC1)C(C)(C)C)C2(C)C
• InChI: InChI=1S/C36H59N5O8S/c1-8-10-14-23(27(42)28-31(49-28)37-17-9-2)38-30(43)26-25-22(35(25,6)7)20-41(26)32(44)29(34(3,4)5)39-33(45)40-36(15-12-11-13-16-36)24-21-48-18-19-50(24,46)47/h9,22-26,28-29,31,37H,2,8,10-21H2,1,3-7H3,(H,38,43)(H2,39,40,45)/t22?,23-,24?,25?,26-,28?,29+,31?/m0/s1
• InChIKey: ADVVFFCBFXATHE-YZCLMNRMSA-N
• XLogP: 2.44
• TPSA: 175.54 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	721.96
LogP ≤ 5	2.44
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[(2S)-2-[[1-(4,4-dioxo-1,4-oxathian-3-yl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-N-[(2S)-1-oxo-1-[3-(prop-2-enylamino)oxiran-2-yl]hexan-2-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The IUPAC name of (2S)-3-[(2S)-2-[[1-(4,4-dioxo-1,4-oxathian-3-yl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-N-[(2S)-1-oxo-1-[3-(prop-2-enylamino)oxiran-2-yl]hexan-2-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide (CID 163415260) is (2S)-3-[(2S)-2-[[1-(4,4-dioxo-1,4-oxathian-3-yl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-N-[(2S)-1-oxo-1-[3-(prop-2-enylamino)oxiran-2-yl]hexan-2-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide.

What is the SMILES notation for (2S)-3-[(2S)-2-[[1-(4,4-dioxo-1,4-oxathian-3-yl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-N-[(2S)-1-oxo-1-[3-(prop-2-enylamino)oxiran-2-yl]hexan-2-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The canonical SMILES for (2S)-3-[(2S)-2-[[1-(4,4-dioxo-1,4-oxathian-3-yl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-N-[(2S)-1-oxo-1-[3-(prop-2-enylamino)oxiran-2-yl]hexan-2-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide is C=CCNC1OC1C(=O)[C@H](CCCC)NC(=O)[C@@H]1C2C(CN1C(=O)[C@@H](NC(=O)NC1(C3COCCS3(=O)=O)CCCCC1)C(C)(C)C)C2(C)C.

What is the InChIKey of (2S)-3-[(2S)-2-[[1-(4,4-dioxo-1,4-oxathian-3-yl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-N-[(2S)-1-oxo-1-[3-(prop-2-enylamino)oxiran-2-yl]hexan-2-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The InChIKey is ADVVFFCBFXATHE-YZCLMNRMSA-N. The full InChI is InChI=1S/C36H59N5O8S/c1-8-10-14-23(27(42)28-31(49-28)37-17-9-2)38-30(43)26-25-22(35(25,6)7)20-41(26)32(44)29(34(3,4)5)39-33(45)40-36(15-12-11-13-16-36)24-21-48-18-19-50(24,46)47/h9,22-26,28-29,31,37H,2,8,10-21H2,1,3-7H3,(H,38,43)(H2,39,40,45)/t22?,23-,24?,25?,26-,28?,29+,31?/m0/s1.

What are the key properties of (2S)-3-[(2S)-2-[[1-(4,4-dioxo-1,4-oxathian-3-yl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-N-[(2S)-1-oxo-1-[3-(prop-2-enylamino)oxiran-2-yl]hexan-2-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide?

(2S)-3-[(2S)-2-[[1-(4,4-dioxo-1,4-oxathian-3-yl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-N-[(2S)-1-oxo-1-[3-(prop-2-enylamino)oxiran-2-yl]hexan-2-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide has a molecular weight of 721.96 g/mol, XLogP of 2.44, 14 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-[(2S)-2-[[1-(4,4-dioxo-1,4-oxathian-3-yl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-N-[(2S)-1-oxo-1-[3-(prop-2-enylamino)oxiran-2-yl]hexan-2-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide is sourced from PubChem (CID 163415260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).