(1R,2S,5S)-3-[(2S)-2-[carbamoyl(methyl)amino]-2-cyclohexylacetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

C27H43N5O5 — CID 70331378

About (1R,2S,5S)-3-[(2S)-2-[carbamoyl(methyl)amino]-2-cyclohexylacetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

(1R,2S,5S)-3-[(2S)-2-[carbamoyl(methyl)amino]-2-cyclohexylacetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (PubChem CID 70331378) has the molecular formula C27H43N5O5 and a molecular weight of 517.67 g/mol. Its IUPAC name is (1R,2S,5S)-3-[(2S)-2-[carbamoyl(methyl)amino]-2-cyclohexylacetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide.

Molecular Properties

• Compound Name: (1R,2S,5S)-3-[(2S)-2-[carbamoyl(methyl)amino]-2-cyclohexylacetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
• PubChem CID: 70331378
• Molecular Formula: C27H43N5O5
• Molecular Weight: 517.67 g/mol
• Exact Mass: 517.33
• IUPAC Name: (1R,2S,5S)-3-[(2S)-2-[carbamoyl(methyl)amino]-2-cyclohexylacetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
• SMILES: C=CCNC(=O)C(=O)C(CCC)NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@H](C1CCCCC1)N(C)C(N)=O)C2(C)C
• InChI: InChI=1S/C27H43N5O5/c1-6-11-18(22(33)24(35)29-14-7-2)30-23(34)21-19-17(27(19,3)4)15-32(21)25(36)20(31(5)26(28)37)16-12-9-8-10-13-16/h7,16-21H,2,6,8-15H2,1,3-5H3,(H2,28,37)(H,29,35)(H,30,34)/t17-,18?,19-,20-,21-/m0/s1
• InChIKey: BKMJRELXVVMCKL-LIELFMAKSA-N
• XLogP: 1.59
• TPSA: 141.91 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.67
LogP ≤ 5	1.59
H-Bond Donors ≤ 5	3
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-[carbamoyl(methyl)amino]-2-cyclohexylacetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The IUPAC name of (1R,2S,5S)-3-[(2S)-2-[carbamoyl(methyl)amino]-2-cyclohexylacetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (CID 70331378) is (1R,2S,5S)-3-[(2S)-2-[carbamoyl(methyl)amino]-2-cyclohexylacetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-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-[carbamoyl(methyl)amino]-2-cyclohexylacetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The canonical SMILES for (1R,2S,5S)-3-[(2S)-2-[carbamoyl(methyl)amino]-2-cyclohexylacetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is C=CCNC(=O)C(=O)C(CCC)NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@H](C1CCCCC1)N(C)C(N)=O)C2(C)C.

What is the InChIKey of (1R,2S,5S)-3-[(2S)-2-[carbamoyl(methyl)amino]-2-cyclohexylacetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The InChIKey is BKMJRELXVVMCKL-LIELFMAKSA-N. The full InChI is InChI=1S/C27H43N5O5/c1-6-11-18(22(33)24(35)29-14-7-2)30-23(34)21-19-17(27(19,3)4)15-32(21)25(36)20(31(5)26(28)37)16-12-9-8-10-13-16/h7,16-21H,2,6,8-15H2,1,3-5H3,(H2,28,37)(H,29,35)(H,30,34)/t17-,18?,19-,20-,21-/m0/s1.

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

(1R,2S,5S)-3-[(2S)-2-[carbamoyl(methyl)amino]-2-cyclohexylacetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide has a molecular weight of 517.67 g/mol, XLogP of 1.59, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2S,5S)-3-[(2S)-2-[carbamoyl(methyl)amino]-2-cyclohexylacetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is sourced from PubChem (CID 70331378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).