(1R,2S,5S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-[[(2R)-1-methoxy-2,4-dimethylpentan-2-yl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

C34H57N5O6 — CID 11512923

About (1R,2S,5S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-[[(2R)-1-methoxy-2,4-dimethylpentan-2-yl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

(1R,2S,5S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-[[(2R)-1-methoxy-2,4-dimethylpentan-2-yl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (PubChem CID 11512923) has the molecular formula C34H57N5O6 and a molecular weight of 631.86 g/mol. Its IUPAC name is (1R,2S,5S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-[[(2R)-1-methoxy-2,4-dimethylpentan-2-yl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide.

Molecular Properties

• Compound Name: (1R,2S,5S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-[[(2R)-1-methoxy-2,4-dimethylpentan-2-yl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
• PubChem CID: 11512923
• Molecular Formula: C34H57N5O6
• Molecular Weight: 631.86 g/mol
• Exact Mass: 631.43
• IUPAC Name: (1R,2S,5S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-[[(2R)-1-methoxy-2,4-dimethylpentan-2-yl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
• SMILES: COC[C@@](C)(CC(C)C)NC(=O)N[C@H](C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)NC(CC1CCC1)C(=O)C(N)=O)C2(C)C)C1(C)CCCCC1
• InChI: InChI=1S/C34H57N5O6/c1-20(2)17-34(6,19-45-7)38-31(44)37-27(33(5)14-9-8-10-15-33)30(43)39-18-22-24(32(22,3)4)25(39)29(42)36-23(26(40)28(35)41)16-21-12-11-13-21/h20-25,27H,8-19H2,1-7H3,(H2,35,41)(H,36,42)(H2,37,38,44)/t22-,23?,24-,25-,27+,34+/m0/s1
• InChIKey: YNONRCCYOHBQEB-QXHKOYPMSA-N
• XLogP: 3.29
• TPSA: 159.93 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	631.86
LogP ≤ 5	3.29
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-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-[[(2R)-1-methoxy-2,4-dimethylpentan-2-yl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The IUPAC name of (1R,2S,5S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-[[(2R)-1-methoxy-2,4-dimethylpentan-2-yl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (CID 11512923) is (1R,2S,5S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-[[(2R)-1-methoxy-2,4-dimethylpentan-2-yl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide.

What is the SMILES notation for (1R,2S,5S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-[[(2R)-1-methoxy-2,4-dimethylpentan-2-yl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The canonical SMILES for (1R,2S,5S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-[[(2R)-1-methoxy-2,4-dimethylpentan-2-yl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is COC[C@@](C)(CC(C)C)NC(=O)N[C@H](C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)NC(CC1CCC1)C(=O)C(N)=O)C2(C)C)C1(C)CCCCC1.

What is the InChIKey of (1R,2S,5S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-[[(2R)-1-methoxy-2,4-dimethylpentan-2-yl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The InChIKey is YNONRCCYOHBQEB-QXHKOYPMSA-N. The full InChI is InChI=1S/C34H57N5O6/c1-20(2)17-34(6,19-45-7)38-31(44)37-27(33(5)14-9-8-10-15-33)30(43)39-18-22-24(32(22,3)4)25(39)29(42)36-23(26(40)28(35)41)16-21-12-11-13-21/h20-25,27H,8-19H2,1-7H3,(H2,35,41)(H,36,42)(H2,37,38,44)/t22-,23?,24-,25-,27+,34+/m0/s1.

What are the key properties of (1R,2S,5S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-[[(2R)-1-methoxy-2,4-dimethylpentan-2-yl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

(1R,2S,5S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-[[(2R)-1-methoxy-2,4-dimethylpentan-2-yl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide has a molecular weight of 631.86 g/mol, XLogP of 3.29, 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-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-[[(2R)-1-methoxy-2,4-dimethylpentan-2-yl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is sourced from PubChem (CID 11512923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).