(1S,2S,5R)-3-[(2S)-2-(2-bicyclo[2.2.1]heptanylcarbamoylamino)-2-cyclohexylacetyl]-N-[(3S)-1-(but-3-enylamino)-1,2-dioxohept-6-en-3-yl]-6,6-dichloro-3-azabicyclo[3.1.0]hexane-2-carboxamide

C33H47Cl2N5O5 — CID 58705567

About (1S,2S,5R)-3-[(2S)-2-(2-bicyclo[2.2.1]heptanylcarbamoylamino)-2-cyclohexylacetyl]-N-[(3S)-1-(but-3-enylamino)-1,2-dioxohept-6-en-3-yl]-6,6-dichloro-3-azabicyclo[3.1.0]hexane-2-carboxamide

(1S,2S,5R)-3-[(2S)-2-(2-bicyclo[2.2.1]heptanylcarbamoylamino)-2-cyclohexylacetyl]-N-[(3S)-1-(but-3-enylamino)-1,2-dioxohept-6-en-3-yl]-6,6-dichloro-3-azabicyclo[3.1.0]hexane-2-carboxamide (PubChem CID 58705567) has the molecular formula C33H47Cl2N5O5 and a molecular weight of 664.67 g/mol. Its IUPAC name is (1S,2S,5R)-3-[(2S)-2-(2-bicyclo[2.2.1]heptanylcarbamoylamino)-2-cyclohexylacetyl]-N-[(3S)-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,5R)-3-[(2S)-2-(2-bicyclo[2.2.1]heptanylcarbamoylamino)-2-cyclohexylacetyl]-N-[(3S)-1-(but-3-enylamino)-1,2-dioxohept-6-en-3-yl]-6,6-dichloro-3-azabicyclo[3.1.0]hexane-2-carboxamide
• PubChem CID: 58705567
• Molecular Formula: C33H47Cl2N5O5
• Molecular Weight: 664.67 g/mol
• Exact Mass: 663.30
• IUPAC Name: (1S,2S,5R)-3-[(2S)-2-(2-bicyclo[2.2.1]heptanylcarbamoylamino)-2-cyclohexylacetyl]-N-[(3S)-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@H](CCC=C)NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)NC1CC3CCC1C3)C1CCCCC1)C2(Cl)Cl
• InChI: InChI=1S/C33H47Cl2N5O5/c1-3-5-12-23(28(41)30(43)36-15-6-4-2)37-29(42)27-25-22(33(25,34)35)18-40(27)31(44)26(20-10-8-7-9-11-20)39-32(45)38-24-17-19-13-14-21(24)16-19/h3-4,19-27H,1-2,5-18H2,(H,36,43)(H,37,42)(H2,38,39,45)/t19?,21?,22-,23-,24?,25-,26-,27-/m0/s1
• InChIKey: YJJQOYZCJMGXPD-YQUWXMEJSA-N
• XLogP: 3.77
• TPSA: 136.71 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	664.67
LogP ≤ 5	3.77
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

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,5R)-3-[(2S)-2-(2-bicyclo[2.2.1]heptanylcarbamoylamino)-2-cyclohexylacetyl]-N-[(3S)-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,5R)-3-[(2S)-2-(2-bicyclo[2.2.1]heptanylcarbamoylamino)-2-cyclohexylacetyl]-N-[(3S)-1-(but-3-enylamino)-1,2-dioxohept-6-en-3-yl]-6,6-dichloro-3-azabicyclo[3.1.0]hexane-2-carboxamide (CID 58705567) is (1S,2S,5R)-3-[(2S)-2-(2-bicyclo[2.2.1]heptanylcarbamoylamino)-2-cyclohexylacetyl]-N-[(3S)-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,5R)-3-[(2S)-2-(2-bicyclo[2.2.1]heptanylcarbamoylamino)-2-cyclohexylacetyl]-N-[(3S)-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,5R)-3-[(2S)-2-(2-bicyclo[2.2.1]heptanylcarbamoylamino)-2-cyclohexylacetyl]-N-[(3S)-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@H](CCC=C)NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)NC1CC3CCC1C3)C1CCCCC1)C2(Cl)Cl.

What is the InChIKey of (1S,2S,5R)-3-[(2S)-2-(2-bicyclo[2.2.1]heptanylcarbamoylamino)-2-cyclohexylacetyl]-N-[(3S)-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 YJJQOYZCJMGXPD-YQUWXMEJSA-N. The full InChI is InChI=1S/C33H47Cl2N5O5/c1-3-5-12-23(28(41)30(43)36-15-6-4-2)37-29(42)27-25-22(33(25,34)35)18-40(27)31(44)26(20-10-8-7-9-11-20)39-32(45)38-24-17-19-13-14-21(24)16-19/h3-4,19-27H,1-2,5-18H2,(H,36,43)(H,37,42)(H2,38,39,45)/t19?,21?,22-,23-,24?,25-,26-,27-/m0/s1.

What are the key properties of (1S,2S,5R)-3-[(2S)-2-(2-bicyclo[2.2.1]heptanylcarbamoylamino)-2-cyclohexylacetyl]-N-[(3S)-1-(but-3-enylamino)-1,2-dioxohept-6-en-3-yl]-6,6-dichloro-3-azabicyclo[3.1.0]hexane-2-carboxamide?

(1S,2S,5R)-3-[(2S)-2-(2-bicyclo[2.2.1]heptanylcarbamoylamino)-2-cyclohexylacetyl]-N-[(3S)-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 664.67 g/mol, XLogP of 3.77, 14 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2S,5R)-3-[(2S)-2-(2-bicyclo[2.2.1]heptanylcarbamoylamino)-2-cyclohexylacetyl]-N-[(3S)-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 58705567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).