(1R,2S,5S)-N-(3-amino-1-cyclopropyl-2,3-dioxopropyl)-3-[(2S)-3-ethyl-2-[[(2S)-3-methyl-1-oxo-1-phenylbutan-2-yl]carbamoylamino]pentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

C33H47N5O6 — CID 71067231

About (1R,2S,5S)-N-(3-amino-1-cyclopropyl-2,3-dioxopropyl)-3-[(2S)-3-ethyl-2-[[(2S)-3-methyl-1-oxo-1-phenylbutan-2-yl]carbamoylamino]pentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

(1R,2S,5S)-N-(3-amino-1-cyclopropyl-2,3-dioxopropyl)-3-[(2S)-3-ethyl-2-[[(2S)-3-methyl-1-oxo-1-phenylbutan-2-yl]carbamoylamino]pentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (PubChem CID 71067231) has the molecular formula C33H47N5O6 and a molecular weight of 609.77 g/mol. Its IUPAC name is (1R,2S,5S)-N-(3-amino-1-cyclopropyl-2,3-dioxopropyl)-3-[(2S)-3-ethyl-2-[[(2S)-3-methyl-1-oxo-1-phenylbutan-2-yl]carbamoylamino]pentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide.

Molecular Properties

• Compound Name: (1R,2S,5S)-N-(3-amino-1-cyclopropyl-2,3-dioxopropyl)-3-[(2S)-3-ethyl-2-[[(2S)-3-methyl-1-oxo-1-phenylbutan-2-yl]carbamoylamino]pentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
• PubChem CID: 71067231
• Molecular Formula: C33H47N5O6
• Molecular Weight: 609.77 g/mol
• Exact Mass: 609.35
• IUPAC Name: (1R,2S,5S)-N-(3-amino-1-cyclopropyl-2,3-dioxopropyl)-3-[(2S)-3-ethyl-2-[[(2S)-3-methyl-1-oxo-1-phenylbutan-2-yl]carbamoylamino]pentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
• SMILES: CCC(CC)[C@H](NC(=O)N[C@H](C(=O)c1ccccc1)C(C)C)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)NC(C(=O)C(N)=O)C1CC1)C2(C)C
• InChI: InChI=1S/C33H47N5O6/c1-7-18(8-2)25(37-32(44)36-23(17(3)4)27(39)20-12-10-9-11-13-20)31(43)38-16-21-22(33(21,5)6)26(38)30(42)35-24(19-14-15-19)28(40)29(34)41/h9-13,17-19,21-26H,7-8,14-16H2,1-6H3,(H2,34,41)(H,35,42)(H2,36,37,44)/t21-,22-,23-,24?,25-,26-/m0/s1
• InChIKey: GFVYBWJRIXCXMN-MVGUMSGMSA-N
• XLogP: 2.43
• TPSA: 167.77 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	609.77
LogP ≤ 5	2.43
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1R,2S,5S)-N-(3-amino-1-cyclopropyl-2,3-dioxopropyl)-3-[(2S)-3-ethyl-2-[[(2S)-3-methyl-1-oxo-1-phenylbutan-2-yl]carbamoylamino]pentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The IUPAC name of (1R,2S,5S)-N-(3-amino-1-cyclopropyl-2,3-dioxopropyl)-3-[(2S)-3-ethyl-2-[[(2S)-3-methyl-1-oxo-1-phenylbutan-2-yl]carbamoylamino]pentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (CID 71067231) is (1R,2S,5S)-N-(3-amino-1-cyclopropyl-2,3-dioxopropyl)-3-[(2S)-3-ethyl-2-[[(2S)-3-methyl-1-oxo-1-phenylbutan-2-yl]carbamoylamino]pentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide.

What is the SMILES notation for (1R,2S,5S)-N-(3-amino-1-cyclopropyl-2,3-dioxopropyl)-3-[(2S)-3-ethyl-2-[[(2S)-3-methyl-1-oxo-1-phenylbutan-2-yl]carbamoylamino]pentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The canonical SMILES for (1R,2S,5S)-N-(3-amino-1-cyclopropyl-2,3-dioxopropyl)-3-[(2S)-3-ethyl-2-[[(2S)-3-methyl-1-oxo-1-phenylbutan-2-yl]carbamoylamino]pentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is CCC(CC)[C@H](NC(=O)N[C@H](C(=O)c1ccccc1)C(C)C)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)NC(C(=O)C(N)=O)C1CC1)C2(C)C.

What is the InChIKey of (1R,2S,5S)-N-(3-amino-1-cyclopropyl-2,3-dioxopropyl)-3-[(2S)-3-ethyl-2-[[(2S)-3-methyl-1-oxo-1-phenylbutan-2-yl]carbamoylamino]pentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The InChIKey is GFVYBWJRIXCXMN-MVGUMSGMSA-N. The full InChI is InChI=1S/C33H47N5O6/c1-7-18(8-2)25(37-32(44)36-23(17(3)4)27(39)20-12-10-9-11-13-20)31(43)38-16-21-22(33(21,5)6)26(38)30(42)35-24(19-14-15-19)28(40)29(34)41/h9-13,17-19,21-26H,7-8,14-16H2,1-6H3,(H2,34,41)(H,35,42)(H2,36,37,44)/t21-,22-,23-,24?,25-,26-/m0/s1.

What are the key properties of (1R,2S,5S)-N-(3-amino-1-cyclopropyl-2,3-dioxopropyl)-3-[(2S)-3-ethyl-2-[[(2S)-3-methyl-1-oxo-1-phenylbutan-2-yl]carbamoylamino]pentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

(1R,2S,5S)-N-(3-amino-1-cyclopropyl-2,3-dioxopropyl)-3-[(2S)-3-ethyl-2-[[(2S)-3-methyl-1-oxo-1-phenylbutan-2-yl]carbamoylamino]pentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide has a molecular weight of 609.77 g/mol, XLogP of 2.43, 14 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2S,5S)-N-(3-amino-1-cyclopropyl-2,3-dioxopropyl)-3-[(2S)-3-ethyl-2-[[(2S)-3-methyl-1-oxo-1-phenylbutan-2-yl]carbamoylamino]pentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is sourced from PubChem (CID 71067231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).