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

C33H51N5O5 — CID 58807889

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

(1R,2S,5S)-3-[(2S)-2-(2-bicyclo[2.2.1]heptanylcarbamoylamino)-3,3-dimethylbutanoyl]-N-[(3S)-1-(but-3-enylamino)-1,2-dioxohept-6-en-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (PubChem CID 58807889) has the molecular formula C33H51N5O5 and a molecular weight of 597.80 g/mol. Its IUPAC name is (1R,2S,5S)-3-[(2S)-2-(2-bicyclo[2.2.1]heptanylcarbamoylamino)-3,3-dimethylbutanoyl]-N-[(3S)-1-(but-3-enylamino)-1,2-dioxohept-6-en-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide.

Molecular Properties

• Compound Name: (1R,2S,5S)-3-[(2S)-2-(2-bicyclo[2.2.1]heptanylcarbamoylamino)-3,3-dimethylbutanoyl]-N-[(3S)-1-(but-3-enylamino)-1,2-dioxohept-6-en-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
• PubChem CID: 58807889
• Molecular Formula: C33H51N5O5
• Molecular Weight: 597.80 g/mol
• Exact Mass: 597.39
• IUPAC Name: (1R,2S,5S)-3-[(2S)-2-(2-bicyclo[2.2.1]heptanylcarbamoylamino)-3,3-dimethylbutanoyl]-N-[(3S)-1-(but-3-enylamino)-1,2-dioxohept-6-en-3-yl]-6,6-dimethyl-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)C(C)(C)C)C2(C)C
• InChI: InChI=1S/C33H51N5O5/c1-8-10-12-22(26(39)29(41)34-15-11-9-2)35-28(40)25-24-21(33(24,6)7)18-38(25)30(42)27(32(3,4)5)37-31(43)36-23-17-19-13-14-20(23)16-19/h8-9,19-25,27H,1-2,10-18H2,3-7H3,(H,34,41)(H,35,40)(H2,36,37,43)/t19?,20?,21-,22-,23?,24-,25-,27+/m0/s1
• InChIKey: SOBLFISYYGYROZ-HKUANKJMSA-N
• XLogP: 3.08
• TPSA: 136.71 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	597.80
LogP ≤ 5	3.08
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': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1R,2S,5S)-3-[(2S)-2-(2-bicyclo[2.2.1]heptanylcarbamoylamino)-3,3-dimethylbutanoyl]-N-[(3S)-1-(but-3-enylamino)-1,2-dioxohept-6-en-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The IUPAC name of (1R,2S,5S)-3-[(2S)-2-(2-bicyclo[2.2.1]heptanylcarbamoylamino)-3,3-dimethylbutanoyl]-N-[(3S)-1-(but-3-enylamino)-1,2-dioxohept-6-en-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (CID 58807889) is (1R,2S,5S)-3-[(2S)-2-(2-bicyclo[2.2.1]heptanylcarbamoylamino)-3,3-dimethylbutanoyl]-N-[(3S)-1-(but-3-enylamino)-1,2-dioxohept-6-en-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide.

What is the SMILES notation for (1R,2S,5S)-3-[(2S)-2-(2-bicyclo[2.2.1]heptanylcarbamoylamino)-3,3-dimethylbutanoyl]-N-[(3S)-1-(but-3-enylamino)-1,2-dioxohept-6-en-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The canonical SMILES for (1R,2S,5S)-3-[(2S)-2-(2-bicyclo[2.2.1]heptanylcarbamoylamino)-3,3-dimethylbutanoyl]-N-[(3S)-1-(but-3-enylamino)-1,2-dioxohept-6-en-3-yl]-6,6-dimethyl-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)C(C)(C)C)C2(C)C.

What is the InChIKey of (1R,2S,5S)-3-[(2S)-2-(2-bicyclo[2.2.1]heptanylcarbamoylamino)-3,3-dimethylbutanoyl]-N-[(3S)-1-(but-3-enylamino)-1,2-dioxohept-6-en-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The InChIKey is SOBLFISYYGYROZ-HKUANKJMSA-N. The full InChI is InChI=1S/C33H51N5O5/c1-8-10-12-22(26(39)29(41)34-15-11-9-2)35-28(40)25-24-21(33(24,6)7)18-38(25)30(42)27(32(3,4)5)37-31(43)36-23-17-19-13-14-20(23)16-19/h8-9,19-25,27H,1-2,10-18H2,3-7H3,(H,34,41)(H,35,40)(H2,36,37,43)/t19?,20?,21-,22-,23?,24-,25-,27+/m0/s1.

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

(1R,2S,5S)-3-[(2S)-2-(2-bicyclo[2.2.1]heptanylcarbamoylamino)-3,3-dimethylbutanoyl]-N-[(3S)-1-(but-3-enylamino)-1,2-dioxohept-6-en-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide has a molecular weight of 597.80 g/mol, XLogP of 3.08, 13 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2S,5S)-3-[(2S)-2-(2-bicyclo[2.2.1]heptanylcarbamoylamino)-3,3-dimethylbutanoyl]-N-[(3S)-1-(but-3-enylamino)-1,2-dioxohept-6-en-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is sourced from PubChem (CID 58807889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).