(1R,2S,5S)-N-[1-cyclopropyl-4-(methylamino)-3,4-dioxobutan-2-yl]-3-[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-1-oxo-1-phenylbutan-2-yl]carbamoylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

C34H49N5O6 — CID 58846366

About (1R,2S,5S)-N-[1-cyclopropyl-4-(methylamino)-3,4-dioxobutan-2-yl]-3-[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-1-oxo-1-phenylbutan-2-yl]carbamoylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

(1R,2S,5S)-N-[1-cyclopropyl-4-(methylamino)-3,4-dioxobutan-2-yl]-3-[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-1-oxo-1-phenylbutan-2-yl]carbamoylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (PubChem CID 58846366) has the molecular formula C34H49N5O6 and a molecular weight of 623.80 g/mol. Its IUPAC name is (1R,2S,5S)-N-[1-cyclopropyl-4-(methylamino)-3,4-dioxobutan-2-yl]-3-[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-1-oxo-1-phenylbutan-2-yl]carbamoylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide.

Molecular Properties

• Compound Name: (1R,2S,5S)-N-[1-cyclopropyl-4-(methylamino)-3,4-dioxobutan-2-yl]-3-[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-1-oxo-1-phenylbutan-2-yl]carbamoylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
• PubChem CID: 58846366
• Molecular Formula: C34H49N5O6
• Molecular Weight: 623.80 g/mol
• Exact Mass: 623.37
• IUPAC Name: (1R,2S,5S)-N-[1-cyclopropyl-4-(methylamino)-3,4-dioxobutan-2-yl]-3-[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-1-oxo-1-phenylbutan-2-yl]carbamoylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
• SMILES: CNC(=O)C(=O)C(CC1CC1)NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)N[C@H](C(=O)c1ccccc1)C(C)C)C(C)(C)C)C2(C)C
• InChI: InChI=1S/C34H49N5O6/c1-18(2)24(26(40)20-12-10-9-11-13-20)37-32(45)38-28(33(3,4)5)31(44)39-17-21-23(34(21,6)7)25(39)29(42)36-22(16-19-14-15-19)27(41)30(43)35-8/h9-13,18-19,21-25,28H,14-17H2,1-8H3,(H,35,43)(H,36,42)(H2,37,38,45)/t21-,22?,23-,24-,25-,28+/m0/s1
• InChIKey: XQUOIKWSOFEATE-VMIOWQQQSA-N
• XLogP: 2.69
• TPSA: 153.78 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	623.80
LogP ≤ 5	2.69
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-[1-cyclopropyl-4-(methylamino)-3,4-dioxobutan-2-yl]-3-[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-1-oxo-1-phenylbutan-2-yl]carbamoylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The IUPAC name of (1R,2S,5S)-N-[1-cyclopropyl-4-(methylamino)-3,4-dioxobutan-2-yl]-3-[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-1-oxo-1-phenylbutan-2-yl]carbamoylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (CID 58846366) is (1R,2S,5S)-N-[1-cyclopropyl-4-(methylamino)-3,4-dioxobutan-2-yl]-3-[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-1-oxo-1-phenylbutan-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-[1-cyclopropyl-4-(methylamino)-3,4-dioxobutan-2-yl]-3-[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-1-oxo-1-phenylbutan-2-yl]carbamoylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The canonical SMILES for (1R,2S,5S)-N-[1-cyclopropyl-4-(methylamino)-3,4-dioxobutan-2-yl]-3-[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-1-oxo-1-phenylbutan-2-yl]carbamoylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is CNC(=O)C(=O)C(CC1CC1)NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)N[C@H](C(=O)c1ccccc1)C(C)C)C(C)(C)C)C2(C)C.

What is the InChIKey of (1R,2S,5S)-N-[1-cyclopropyl-4-(methylamino)-3,4-dioxobutan-2-yl]-3-[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-1-oxo-1-phenylbutan-2-yl]carbamoylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The InChIKey is XQUOIKWSOFEATE-VMIOWQQQSA-N. The full InChI is InChI=1S/C34H49N5O6/c1-18(2)24(26(40)20-12-10-9-11-13-20)37-32(45)38-28(33(3,4)5)31(44)39-17-21-23(34(21,6)7)25(39)29(42)36-22(16-19-14-15-19)27(41)30(43)35-8/h9-13,18-19,21-25,28H,14-17H2,1-8H3,(H,35,43)(H,36,42)(H2,37,38,45)/t21-,22?,23-,24-,25-,28+/m0/s1.

What are the key properties of (1R,2S,5S)-N-[1-cyclopropyl-4-(methylamino)-3,4-dioxobutan-2-yl]-3-[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-1-oxo-1-phenylbutan-2-yl]carbamoylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

(1R,2S,5S)-N-[1-cyclopropyl-4-(methylamino)-3,4-dioxobutan-2-yl]-3-[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-1-oxo-1-phenylbutan-2-yl]carbamoylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide has a molecular weight of 623.80 g/mol, XLogP of 2.69, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2S,5S)-N-[1-cyclopropyl-4-(methylamino)-3,4-dioxobutan-2-yl]-3-[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-1-oxo-1-phenylbutan-2-yl]carbamoylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is sourced from PubChem (CID 58846366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).