(2S)-3-[(2S)-2-(butan-2-ylcarbamoylamino)-2-cyclohexylacetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hept-6-en-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

C31H49N5O5 — CID 58909104

About (2S)-3-[(2S)-2-(butan-2-ylcarbamoylamino)-2-cyclohexylacetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hept-6-en-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

(2S)-3-[(2S)-2-(butan-2-ylcarbamoylamino)-2-cyclohexylacetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hept-6-en-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (PubChem CID 58909104) has the molecular formula C31H49N5O5 and a molecular weight of 571.76 g/mol. Its IUPAC name is (2S)-3-[(2S)-2-(butan-2-ylcarbamoylamino)-2-cyclohexylacetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hept-6-en-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-3-[(2S)-2-(butan-2-ylcarbamoylamino)-2-cyclohexylacetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hept-6-en-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
• PubChem CID: 58909104
• Molecular Formula: C31H49N5O5
• Molecular Weight: 571.76 g/mol
• Exact Mass: 571.37
• IUPAC Name: (2S)-3-[(2S)-2-(butan-2-ylcarbamoylamino)-2-cyclohexylacetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hept-6-en-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
• SMILES: C=CCCC(NC(=O)[C@@H]1C2C(CN1C(=O)[C@@H](NC(=O)NC(C)CC)C1CCCCC1)C2(C)C)C(=O)C(=O)NCC=C
• InChI: InChI=1S/C31H49N5O5/c1-7-10-16-22(26(37)28(39)32-17-8-2)34-27(38)25-23-21(31(23,5)6)18-36(25)29(40)24(20-14-12-11-13-15-20)35-30(41)33-19(4)9-3/h7-8,19-25H,1-2,9-18H2,3-6H3,(H,32,39)(H,34,38)(H2,33,35,41)/t19?,21?,22?,23?,24-,25-/m0/s1
• InChIKey: FPHGGXVTNJCOLL-MVYPCCBCSA-N
• XLogP: 2.84
• TPSA: 136.71 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	571.76
LogP ≤ 5	2.84
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

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 (2S)-3-[(2S)-2-(butan-2-ylcarbamoylamino)-2-cyclohexylacetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hept-6-en-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The IUPAC name of (2S)-3-[(2S)-2-(butan-2-ylcarbamoylamino)-2-cyclohexylacetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hept-6-en-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (CID 58909104) is (2S)-3-[(2S)-2-(butan-2-ylcarbamoylamino)-2-cyclohexylacetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hept-6-en-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide.

What is the SMILES notation for (2S)-3-[(2S)-2-(butan-2-ylcarbamoylamino)-2-cyclohexylacetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hept-6-en-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The canonical SMILES for (2S)-3-[(2S)-2-(butan-2-ylcarbamoylamino)-2-cyclohexylacetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hept-6-en-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is C=CCCC(NC(=O)[C@@H]1C2C(CN1C(=O)[C@@H](NC(=O)NC(C)CC)C1CCCCC1)C2(C)C)C(=O)C(=O)NCC=C.

What is the InChIKey of (2S)-3-[(2S)-2-(butan-2-ylcarbamoylamino)-2-cyclohexylacetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hept-6-en-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The InChIKey is FPHGGXVTNJCOLL-MVYPCCBCSA-N. The full InChI is InChI=1S/C31H49N5O5/c1-7-10-16-22(26(37)28(39)32-17-8-2)34-27(38)25-23-21(31(23,5)6)18-36(25)29(40)24(20-14-12-11-13-15-20)35-30(41)33-19(4)9-3/h7-8,19-25H,1-2,9-18H2,3-6H3,(H,32,39)(H,34,38)(H2,33,35,41)/t19?,21?,22?,23?,24-,25-/m0/s1.

What are the key properties of (2S)-3-[(2S)-2-(butan-2-ylcarbamoylamino)-2-cyclohexylacetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hept-6-en-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

(2S)-3-[(2S)-2-(butan-2-ylcarbamoylamino)-2-cyclohexylacetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hept-6-en-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide has a molecular weight of 571.76 g/mol, XLogP of 2.84, 14 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-[(2S)-2-(butan-2-ylcarbamoylamino)-2-cyclohexylacetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hept-6-en-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is sourced from PubChem (CID 58909104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).