(1R,2S,5S)-N-(3-amino-1-cyclopropyl-2,3-dioxopropyl)-3-[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-1-[(2-methylpropan-2-yl)oxy]butan-2-yl]carbamoylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

C30H51N5O6 — CID 71067022

About (1R,2S,5S)-N-(3-amino-1-cyclopropyl-2,3-dioxopropyl)-3-[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-1-[(2-methylpropan-2-yl)oxy]butan-2-yl]carbamoylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

(1R,2S,5S)-N-(3-amino-1-cyclopropyl-2,3-dioxopropyl)-3-[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-1-[(2-methylpropan-2-yl)oxy]butan-2-yl]carbamoylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (PubChem CID 71067022) has the molecular formula C30H51N5O6 and a molecular weight of 577.77 g/mol. Its IUPAC name is (1R,2S,5S)-N-(3-amino-1-cyclopropyl-2,3-dioxopropyl)-3-[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-1-[(2-methylpropan-2-yl)oxy]butan-2-yl]carbamoylamino]butanoyl]-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)-3,3-dimethyl-2-[[(2S)-3-methyl-1-[(2-methylpropan-2-yl)oxy]butan-2-yl]carbamoylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
• PubChem CID: 71067022
• Molecular Formula: C30H51N5O6
• Molecular Weight: 577.77 g/mol
• Exact Mass: 577.38
• IUPAC Name: (1R,2S,5S)-N-(3-amino-1-cyclopropyl-2,3-dioxopropyl)-3-[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-1-[(2-methylpropan-2-yl)oxy]butan-2-yl]carbamoylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
• SMILES: CC(C)[C@@H](COC(C)(C)C)NC(=O)N[C@H](C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)NC(C(=O)C(N)=O)C1CC1)C2(C)C)C(C)(C)C
• InChI: InChI=1S/C30H51N5O6/c1-15(2)18(14-41-29(6,7)8)32-27(40)34-23(28(3,4)5)26(39)35-13-17-19(30(17,9)10)21(35)25(38)33-20(16-11-12-16)22(36)24(31)37/h15-21,23H,11-14H2,1-10H3,(H2,31,37)(H,33,38)(H2,32,34,40)/t17-,18+,19-,20?,21-,23+/m0/s1
• InChIKey: MXYDXCHLFWSNGS-CGFLSKIJSA-N
• XLogP: 1.97
• TPSA: 159.93 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	577.77
LogP ≤ 5	1.97
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)-3,3-dimethyl-2-[[(2S)-3-methyl-1-[(2-methylpropan-2-yl)oxy]butan-2-yl]carbamoylamino]butanoyl]-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)-3,3-dimethyl-2-[[(2S)-3-methyl-1-[(2-methylpropan-2-yl)oxy]butan-2-yl]carbamoylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (CID 71067022) is (1R,2S,5S)-N-(3-amino-1-cyclopropyl-2,3-dioxopropyl)-3-[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-1-[(2-methylpropan-2-yl)oxy]butan-2-yl]carbamoylamino]butanoyl]-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)-3,3-dimethyl-2-[[(2S)-3-methyl-1-[(2-methylpropan-2-yl)oxy]butan-2-yl]carbamoylamino]butanoyl]-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)-3,3-dimethyl-2-[[(2S)-3-methyl-1-[(2-methylpropan-2-yl)oxy]butan-2-yl]carbamoylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is CC(C)[C@@H](COC(C)(C)C)NC(=O)N[C@H](C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)NC(C(=O)C(N)=O)C1CC1)C2(C)C)C(C)(C)C.

What is the InChIKey of (1R,2S,5S)-N-(3-amino-1-cyclopropyl-2,3-dioxopropyl)-3-[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-1-[(2-methylpropan-2-yl)oxy]butan-2-yl]carbamoylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The InChIKey is MXYDXCHLFWSNGS-CGFLSKIJSA-N. The full InChI is InChI=1S/C30H51N5O6/c1-15(2)18(14-41-29(6,7)8)32-27(40)34-23(28(3,4)5)26(39)35-13-17-19(30(17,9)10)21(35)25(38)33-20(16-11-12-16)22(36)24(31)37/h15-21,23H,11-14H2,1-10H3,(H2,31,37)(H,33,38)(H2,32,34,40)/t17-,18+,19-,20?,21-,23+/m0/s1.

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

(1R,2S,5S)-N-(3-amino-1-cyclopropyl-2,3-dioxopropyl)-3-[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-1-[(2-methylpropan-2-yl)oxy]butan-2-yl]carbamoylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide has a molecular weight of 577.77 g/mol, XLogP of 1.97, 11 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)-3,3-dimethyl-2-[[(2S)-3-methyl-1-[(2-methylpropan-2-yl)oxy]butan-2-yl]carbamoylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is sourced from PubChem (CID 71067022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).