(1S)-3-[(2S)-3,3-dimethyl-2-[[1-(methylsulfonylmethyl)cyclohexyl]carbamoylamino]butanoyl]-N-[(E)-1,2-dioxo-1-(prop-2-enylamino)hept-5-en-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

C33H53N5O7S — CID 143359282

About (1S)-3-[(2S)-3,3-dimethyl-2-[[1-(methylsulfonylmethyl)cyclohexyl]carbamoylamino]butanoyl]-N-[(E)-1,2-dioxo-1-(prop-2-enylamino)hept-5-en-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

(1S)-3-[(2S)-3,3-dimethyl-2-[[1-(methylsulfonylmethyl)cyclohexyl]carbamoylamino]butanoyl]-N-[(E)-1,2-dioxo-1-(prop-2-enylamino)hept-5-en-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (PubChem CID 143359282) has the molecular formula C33H53N5O7S and a molecular weight of 663.88 g/mol. Its IUPAC name is (1S)-3-[(2S)-3,3-dimethyl-2-[[1-(methylsulfonylmethyl)cyclohexyl]carbamoylamino]butanoyl]-N-[(E)-1,2-dioxo-1-(prop-2-enylamino)hept-5-en-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide.

Molecular Properties

• Compound Name: (1S)-3-[(2S)-3,3-dimethyl-2-[[1-(methylsulfonylmethyl)cyclohexyl]carbamoylamino]butanoyl]-N-[(E)-1,2-dioxo-1-(prop-2-enylamino)hept-5-en-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
• PubChem CID: 143359282
• Molecular Formula: C33H53N5O7S
• Molecular Weight: 663.88 g/mol
• Exact Mass: 663.37
• IUPAC Name: (1S)-3-[(2S)-3,3-dimethyl-2-[[1-(methylsulfonylmethyl)cyclohexyl]carbamoylamino]butanoyl]-N-[(E)-1,2-dioxo-1-(prop-2-enylamino)hept-5-en-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
• SMILES: C=CCNC(=O)C(=O)C(C/C=C/C)NC(=O)C1[C@H]2C(CN1C(=O)[C@@H](NC(=O)NC1(CS(C)(=O)=O)CCCCC1)C(C)(C)C)C2(C)C
• InChI: InChI=1S/C33H53N5O7S/c1-9-11-15-22(25(39)28(41)34-18-10-2)35-27(40)24-23-21(32(23,6)7)19-38(24)29(42)26(31(3,4)5)36-30(43)37-33(20-46(8,44)45)16-13-12-14-17-33/h9-11,21-24,26H,2,12-20H2,1,3-8H3,(H,34,41)(H,35,40)(H2,36,37,43)/b11-9+/t21?,22?,23-,24?,26-/m1/s1
• InChIKey: UROFRLZTBRZRSK-DVCIOQNBSA-N
• XLogP: 2.25
• TPSA: 170.85 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	663.88
LogP ≤ 5	2.25
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1S)-3-[(2S)-3,3-dimethyl-2-[[1-(methylsulfonylmethyl)cyclohexyl]carbamoylamino]butanoyl]-N-[(E)-1,2-dioxo-1-(prop-2-enylamino)hept-5-en-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The IUPAC name of (1S)-3-[(2S)-3,3-dimethyl-2-[[1-(methylsulfonylmethyl)cyclohexyl]carbamoylamino]butanoyl]-N-[(E)-1,2-dioxo-1-(prop-2-enylamino)hept-5-en-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (CID 143359282) is (1S)-3-[(2S)-3,3-dimethyl-2-[[1-(methylsulfonylmethyl)cyclohexyl]carbamoylamino]butanoyl]-N-[(E)-1,2-dioxo-1-(prop-2-enylamino)hept-5-en-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide.

What is the SMILES notation for (1S)-3-[(2S)-3,3-dimethyl-2-[[1-(methylsulfonylmethyl)cyclohexyl]carbamoylamino]butanoyl]-N-[(E)-1,2-dioxo-1-(prop-2-enylamino)hept-5-en-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The canonical SMILES for (1S)-3-[(2S)-3,3-dimethyl-2-[[1-(methylsulfonylmethyl)cyclohexyl]carbamoylamino]butanoyl]-N-[(E)-1,2-dioxo-1-(prop-2-enylamino)hept-5-en-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is C=CCNC(=O)C(=O)C(C/C=C/C)NC(=O)C1[C@H]2C(CN1C(=O)[C@@H](NC(=O)NC1(CS(C)(=O)=O)CCCCC1)C(C)(C)C)C2(C)C.

What is the InChIKey of (1S)-3-[(2S)-3,3-dimethyl-2-[[1-(methylsulfonylmethyl)cyclohexyl]carbamoylamino]butanoyl]-N-[(E)-1,2-dioxo-1-(prop-2-enylamino)hept-5-en-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The InChIKey is UROFRLZTBRZRSK-DVCIOQNBSA-N. The full InChI is InChI=1S/C33H53N5O7S/c1-9-11-15-22(25(39)28(41)34-18-10-2)35-27(40)24-23-21(32(23,6)7)19-38(24)29(42)26(31(3,4)5)36-30(43)37-33(20-46(8,44)45)16-13-12-14-17-33/h9-11,21-24,26H,2,12-20H2,1,3-8H3,(H,34,41)(H,35,40)(H2,36,37,43)/b11-9+/t21?,22?,23-,24?,26-/m1/s1.

What are the key properties of (1S)-3-[(2S)-3,3-dimethyl-2-[[1-(methylsulfonylmethyl)cyclohexyl]carbamoylamino]butanoyl]-N-[(E)-1,2-dioxo-1-(prop-2-enylamino)hept-5-en-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

(1S)-3-[(2S)-3,3-dimethyl-2-[[1-(methylsulfonylmethyl)cyclohexyl]carbamoylamino]butanoyl]-N-[(E)-1,2-dioxo-1-(prop-2-enylamino)hept-5-en-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide has a molecular weight of 663.88 g/mol, XLogP of 2.25, 13 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1S)-3-[(2S)-3,3-dimethyl-2-[[1-(methylsulfonylmethyl)cyclohexyl]carbamoylamino]butanoyl]-N-[(E)-1,2-dioxo-1-(prop-2-enylamino)hept-5-en-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is sourced from PubChem (CID 143359282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).