(1S,2S)-3-[(2S)-2-[1-(3-bicyclo[4.2.0]octanylamino)ethenylamino]-2-cyclohexylacetyl]-N-[1-(but-3-enylamino)-1,2-dioxohept-6-en-3-yl]-6,6-dichloro-3-azabicyclo[3.1.0]hexane-2-carboxamide

C35H51Cl2N5O4 — CID 67561930

About (1S,2S)-3-[(2S)-2-[1-(3-bicyclo[4.2.0]octanylamino)ethenylamino]-2-cyclohexylacetyl]-N-[1-(but-3-enylamino)-1,2-dioxohept-6-en-3-yl]-6,6-dichloro-3-azabicyclo[3.1.0]hexane-2-carboxamide

(1S,2S)-3-[(2S)-2-[1-(3-bicyclo[4.2.0]octanylamino)ethenylamino]-2-cyclohexylacetyl]-N-[1-(but-3-enylamino)-1,2-dioxohept-6-en-3-yl]-6,6-dichloro-3-azabicyclo[3.1.0]hexane-2-carboxamide (PubChem CID 67561930) has the molecular formula C35H51Cl2N5O4 and a molecular weight of 676.73 g/mol. Its IUPAC name is (1S,2S)-3-[(2S)-2-[1-(3-bicyclo[4.2.0]octanylamino)ethenylamino]-2-cyclohexylacetyl]-N-[1-(but-3-enylamino)-1,2-dioxohept-6-en-3-yl]-6,6-dichloro-3-azabicyclo[3.1.0]hexane-2-carboxamide.

Molecular Properties

• Compound Name: (1S,2S)-3-[(2S)-2-[1-(3-bicyclo[4.2.0]octanylamino)ethenylamino]-2-cyclohexylacetyl]-N-[1-(but-3-enylamino)-1,2-dioxohept-6-en-3-yl]-6,6-dichloro-3-azabicyclo[3.1.0]hexane-2-carboxamide
• PubChem CID: 67561930
• Molecular Formula: C35H51Cl2N5O4
• Molecular Weight: 676.73 g/mol
• Exact Mass: 675.33
• IUPAC Name: (1S,2S)-3-[(2S)-2-[1-(3-bicyclo[4.2.0]octanylamino)ethenylamino]-2-cyclohexylacetyl]-N-[1-(but-3-enylamino)-1,2-dioxohept-6-en-3-yl]-6,6-dichloro-3-azabicyclo[3.1.0]hexane-2-carboxamide
• SMILES: C=CCCNC(=O)C(=O)C(CCC=C)NC(=O)[C@@H]1[C@@H]2C(CN1C(=O)[C@@H](NC(=C)NC1CCC3CCC3C1)C1CCCCC1)C2(Cl)Cl
• InChI: InChI=1S/C35H51Cl2N5O4/c1-4-6-13-27(31(43)33(45)38-18-7-5-2)41-32(44)30-28-26(35(28,36)37)20-42(30)34(46)29(23-11-9-8-10-12-23)40-21(3)39-25-17-16-22-14-15-24(22)19-25/h4-5,22-30,39-40H,1-3,6-20H2,(H,38,45)(H,41,44)/t22?,24?,25?,26?,27?,28-,29-,30-/m0/s1
• InChIKey: ABVNMKOPWMLHIP-HNGCGIBYSA-N
• XLogP: 4.51
• TPSA: 119.64 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 16
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	676.73
LogP ≤ 5	4.51
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', '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 (1S,2S)-3-[(2S)-2-[1-(3-bicyclo[4.2.0]octanylamino)ethenylamino]-2-cyclohexylacetyl]-N-[1-(but-3-enylamino)-1,2-dioxohept-6-en-3-yl]-6,6-dichloro-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The IUPAC name of (1S,2S)-3-[(2S)-2-[1-(3-bicyclo[4.2.0]octanylamino)ethenylamino]-2-cyclohexylacetyl]-N-[1-(but-3-enylamino)-1,2-dioxohept-6-en-3-yl]-6,6-dichloro-3-azabicyclo[3.1.0]hexane-2-carboxamide (CID 67561930) is (1S,2S)-3-[(2S)-2-[1-(3-bicyclo[4.2.0]octanylamino)ethenylamino]-2-cyclohexylacetyl]-N-[1-(but-3-enylamino)-1,2-dioxohept-6-en-3-yl]-6,6-dichloro-3-azabicyclo[3.1.0]hexane-2-carboxamide.

What is the SMILES notation for (1S,2S)-3-[(2S)-2-[1-(3-bicyclo[4.2.0]octanylamino)ethenylamino]-2-cyclohexylacetyl]-N-[1-(but-3-enylamino)-1,2-dioxohept-6-en-3-yl]-6,6-dichloro-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The canonical SMILES for (1S,2S)-3-[(2S)-2-[1-(3-bicyclo[4.2.0]octanylamino)ethenylamino]-2-cyclohexylacetyl]-N-[1-(but-3-enylamino)-1,2-dioxohept-6-en-3-yl]-6,6-dichloro-3-azabicyclo[3.1.0]hexane-2-carboxamide is C=CCCNC(=O)C(=O)C(CCC=C)NC(=O)[C@@H]1[C@@H]2C(CN1C(=O)[C@@H](NC(=C)NC1CCC3CCC3C1)C1CCCCC1)C2(Cl)Cl.

What is the InChIKey of (1S,2S)-3-[(2S)-2-[1-(3-bicyclo[4.2.0]octanylamino)ethenylamino]-2-cyclohexylacetyl]-N-[1-(but-3-enylamino)-1,2-dioxohept-6-en-3-yl]-6,6-dichloro-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The InChIKey is ABVNMKOPWMLHIP-HNGCGIBYSA-N. The full InChI is InChI=1S/C35H51Cl2N5O4/c1-4-6-13-27(31(43)33(45)38-18-7-5-2)41-32(44)30-28-26(35(28,36)37)20-42(30)34(46)29(23-11-9-8-10-12-23)40-21(3)39-25-17-16-22-14-15-24(22)19-25/h4-5,22-30,39-40H,1-3,6-20H2,(H,38,45)(H,41,44)/t22?,24?,25?,26?,27?,28-,29-,30-/m0/s1.

What are the key properties of (1S,2S)-3-[(2S)-2-[1-(3-bicyclo[4.2.0]octanylamino)ethenylamino]-2-cyclohexylacetyl]-N-[1-(but-3-enylamino)-1,2-dioxohept-6-en-3-yl]-6,6-dichloro-3-azabicyclo[3.1.0]hexane-2-carboxamide?

(1S,2S)-3-[(2S)-2-[1-(3-bicyclo[4.2.0]octanylamino)ethenylamino]-2-cyclohexylacetyl]-N-[1-(but-3-enylamino)-1,2-dioxohept-6-en-3-yl]-6,6-dichloro-3-azabicyclo[3.1.0]hexane-2-carboxamide has a molecular weight of 676.73 g/mol, XLogP of 4.51, 16 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2S)-3-[(2S)-2-[1-(3-bicyclo[4.2.0]octanylamino)ethenylamino]-2-cyclohexylacetyl]-N-[1-(but-3-enylamino)-1,2-dioxohept-6-en-3-yl]-6,6-dichloro-3-azabicyclo[3.1.0]hexane-2-carboxamide is sourced from PubChem (CID 67561930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).