(1-methylcyclopentyl) 3-[[3-[[3-[2-(tert-butylcarbamoylamino)-2-cyclohexylacetyl]-6,6-dichloro-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-2-oxohept-6-enoyl]amino]propanoate

C35H53Cl2N5O7 — CID 21016089

About (1-methylcyclopentyl) 3-[[3-[[3-[2-(tert-butylcarbamoylamino)-2-cyclohexylacetyl]-6,6-dichloro-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-2-oxohept-6-enoyl]amino]propanoate

(1-methylcyclopentyl) 3-[[3-[[3-[2-(tert-butylcarbamoylamino)-2-cyclohexylacetyl]-6,6-dichloro-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-2-oxohept-6-enoyl]amino]propanoate (PubChem CID 21016089) has the molecular formula C35H53Cl2N5O7 and a molecular weight of 726.74 g/mol. Its IUPAC name is (1-methylcyclopentyl) 3-[[3-[[3-[2-(tert-butylcarbamoylamino)-2-cyclohexylacetyl]-6,6-dichloro-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-2-oxohept-6-enoyl]amino]propanoate.

Molecular Properties

• Compound Name: (1-methylcyclopentyl) 3-[[3-[[3-[2-(tert-butylcarbamoylamino)-2-cyclohexylacetyl]-6,6-dichloro-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-2-oxohept-6-enoyl]amino]propanoate
• PubChem CID: 21016089
• Molecular Formula: C35H53Cl2N5O7
• Molecular Weight: 726.74 g/mol
• Exact Mass: 725.33
• IUPAC Name: (1-methylcyclopentyl) 3-[[3-[[3-[2-(tert-butylcarbamoylamino)-2-cyclohexylacetyl]-6,6-dichloro-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-2-oxohept-6-enoyl]amino]propanoate
• SMILES: C=CCCC(NC(=O)C1C2C(CN1C(=O)C(NC(=O)NC(C)(C)C)C1CCCCC1)C2(Cl)Cl)C(=O)C(=O)NCCC(=O)OC1(C)CCCC1
• InChI: InChI=1S/C35H53Cl2N5O7/c1-6-7-15-23(28(44)30(46)38-19-16-24(43)49-34(5)17-11-12-18-34)39-29(45)27-25-22(35(25,36)37)20-42(27)31(47)26(21-13-9-8-10-14-21)40-32(48)41-33(2,3)4/h6,21-23,25-27H,1,7-20H2,2-5H3,(H,38,46)(H,39,45)(H2,40,41,48)
• InChIKey: SOFCPLOSWHIDNO-UHFFFAOYSA-N
• XLogP: 4.07
• TPSA: 163.01 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	726.74
LogP ≤ 5	4.07
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'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 (1-methylcyclopentyl) 3-[[3-[[3-[2-(tert-butylcarbamoylamino)-2-cyclohexylacetyl]-6,6-dichloro-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-2-oxohept-6-enoyl]amino]propanoate?

The IUPAC name of (1-methylcyclopentyl) 3-[[3-[[3-[2-(tert-butylcarbamoylamino)-2-cyclohexylacetyl]-6,6-dichloro-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-2-oxohept-6-enoyl]amino]propanoate (CID 21016089) is (1-methylcyclopentyl) 3-[[3-[[3-[2-(tert-butylcarbamoylamino)-2-cyclohexylacetyl]-6,6-dichloro-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-2-oxohept-6-enoyl]amino]propanoate.

What is the SMILES notation for (1-methylcyclopentyl) 3-[[3-[[3-[2-(tert-butylcarbamoylamino)-2-cyclohexylacetyl]-6,6-dichloro-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-2-oxohept-6-enoyl]amino]propanoate?

The canonical SMILES for (1-methylcyclopentyl) 3-[[3-[[3-[2-(tert-butylcarbamoylamino)-2-cyclohexylacetyl]-6,6-dichloro-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-2-oxohept-6-enoyl]amino]propanoate is C=CCCC(NC(=O)C1C2C(CN1C(=O)C(NC(=O)NC(C)(C)C)C1CCCCC1)C2(Cl)Cl)C(=O)C(=O)NCCC(=O)OC1(C)CCCC1.

What is the InChIKey of (1-methylcyclopentyl) 3-[[3-[[3-[2-(tert-butylcarbamoylamino)-2-cyclohexylacetyl]-6,6-dichloro-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-2-oxohept-6-enoyl]amino]propanoate?

The InChIKey is SOFCPLOSWHIDNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H53Cl2N5O7/c1-6-7-15-23(28(44)30(46)38-19-16-24(43)49-34(5)17-11-12-18-34)39-29(45)27-25-22(35(25,36)37)20-42(27)31(47)26(21-13-9-8-10-14-21)40-32(48)41-33(2,3)4/h6,21-23,25-27H,1,7-20H2,2-5H3,(H,38,46)(H,39,45)(H2,40,41,48).

What are the key properties of (1-methylcyclopentyl) 3-[[3-[[3-[2-(tert-butylcarbamoylamino)-2-cyclohexylacetyl]-6,6-dichloro-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-2-oxohept-6-enoyl]amino]propanoate?

(1-methylcyclopentyl) 3-[[3-[[3-[2-(tert-butylcarbamoylamino)-2-cyclohexylacetyl]-6,6-dichloro-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-2-oxohept-6-enoyl]amino]propanoate has a molecular weight of 726.74 g/mol, XLogP of 4.07, 14 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1-methylcyclopentyl) 3-[[3-[[3-[2-(tert-butylcarbamoylamino)-2-cyclohexylacetyl]-6,6-dichloro-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-2-oxohept-6-enoyl]amino]propanoate is sourced from PubChem (CID 21016089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).