(1R,2S,5S)-3-[(2S)-2-(1-adamantylcarbamoylamino)-2-cyclohexylacetyl]-N-[(3S)-1,2-dioxo-1-(prop-2-enylamino)hept-6-en-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

C37H55N5O5 — CID 58705661

About (1R,2S,5S)-3-[(2S)-2-(1-adamantylcarbamoylamino)-2-cyclohexylacetyl]-N-[(3S)-1,2-dioxo-1-(prop-2-enylamino)hept-6-en-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

(1R,2S,5S)-3-[(2S)-2-(1-adamantylcarbamoylamino)-2-cyclohexylacetyl]-N-[(3S)-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 58705661) has the molecular formula C37H55N5O5 and a molecular weight of 649.88 g/mol. Its IUPAC name is (1R,2S,5S)-3-[(2S)-2-(1-adamantylcarbamoylamino)-2-cyclohexylacetyl]-N-[(3S)-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: (1R,2S,5S)-3-[(2S)-2-(1-adamantylcarbamoylamino)-2-cyclohexylacetyl]-N-[(3S)-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: 58705661
• Molecular Formula: C37H55N5O5
• Molecular Weight: 649.88 g/mol
• Exact Mass: 649.42
• IUPAC Name: (1R,2S,5S)-3-[(2S)-2-(1-adamantylcarbamoylamino)-2-cyclohexylacetyl]-N-[(3S)-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=CCC[C@H](NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)NC13CC4CC(CC(C4)C1)C3)C1CCCCC1)C2(C)C)C(=O)C(=O)NCC=C
• InChI: InChI=1S/C37H55N5O5/c1-5-7-13-27(31(43)33(45)38-14-6-2)39-32(44)30-28-26(36(28,3)4)21-42(30)34(46)29(25-11-9-8-10-12-25)40-35(47)41-37-18-22-15-23(19-37)17-24(16-22)20-37/h5-6,22-30H,1-2,7-21H2,3-4H3,(H,38,45)(H,39,44)(H2,40,41,47)/t22?,23?,24?,26-,27-,28-,29-,30-,37?/m0/s1
• InChIKey: WXXVPYYJVDRBHK-IVTLNTFMSA-N
• XLogP: 4.01
• TPSA: 136.71 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	649.88
LogP ≤ 5	4.01
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 (1R,2S,5S)-3-[(2S)-2-(1-adamantylcarbamoylamino)-2-cyclohexylacetyl]-N-[(3S)-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 (1R,2S,5S)-3-[(2S)-2-(1-adamantylcarbamoylamino)-2-cyclohexylacetyl]-N-[(3S)-1,2-dioxo-1-(prop-2-enylamino)hept-6-en-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (CID 58705661) is (1R,2S,5S)-3-[(2S)-2-(1-adamantylcarbamoylamino)-2-cyclohexylacetyl]-N-[(3S)-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 (1R,2S,5S)-3-[(2S)-2-(1-adamantylcarbamoylamino)-2-cyclohexylacetyl]-N-[(3S)-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 (1R,2S,5S)-3-[(2S)-2-(1-adamantylcarbamoylamino)-2-cyclohexylacetyl]-N-[(3S)-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=CCC[C@H](NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)NC13CC4CC(CC(C4)C1)C3)C1CCCCC1)C2(C)C)C(=O)C(=O)NCC=C.

What is the InChIKey of (1R,2S,5S)-3-[(2S)-2-(1-adamantylcarbamoylamino)-2-cyclohexylacetyl]-N-[(3S)-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 WXXVPYYJVDRBHK-IVTLNTFMSA-N. The full InChI is InChI=1S/C37H55N5O5/c1-5-7-13-27(31(43)33(45)38-14-6-2)39-32(44)30-28-26(36(28,3)4)21-42(30)34(46)29(25-11-9-8-10-12-25)40-35(47)41-37-18-22-15-23(19-37)17-24(16-22)20-37/h5-6,22-30H,1-2,7-21H2,3-4H3,(H,38,45)(H,39,44)(H2,40,41,47)/t22?,23?,24?,26-,27-,28-,29-,30-,37?/m0/s1.

What are the key properties of (1R,2S,5S)-3-[(2S)-2-(1-adamantylcarbamoylamino)-2-cyclohexylacetyl]-N-[(3S)-1,2-dioxo-1-(prop-2-enylamino)hept-6-en-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

(1R,2S,5S)-3-[(2S)-2-(1-adamantylcarbamoylamino)-2-cyclohexylacetyl]-N-[(3S)-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 649.88 g/mol, XLogP of 4.01, 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-(1-adamantylcarbamoylamino)-2-cyclohexylacetyl]-N-[(3S)-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 58705661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).