[1-[[1-[4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamoylamino]-2-methylpropan-2-yl]oxycarbonyloxymethyl 2-amino-3-methylbutanoate

C30H47ClN4O8 — CID 76705184

About [1-[[1-[4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamoylamino]-2-methylpropan-2-yl]oxycarbonyloxymethyl 2-amino-3-methylbutanoate

[1-[[1-[4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamoylamino]-2-methylpropan-2-yl]oxycarbonyloxymethyl 2-amino-3-methylbutanoate (PubChem CID 76705184) has the molecular formula C30H47ClN4O8 and a molecular weight of 627.18 g/mol. Its IUPAC name is [1-[[1-[4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamoylamino]-2-methylpropan-2-yl]oxycarbonyloxymethyl 2-amino-3-methylbutanoate.

Molecular Properties

• Compound Name: [1-[[1-[4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamoylamino]-2-methylpropan-2-yl]oxycarbonyloxymethyl 2-amino-3-methylbutanoate
• PubChem CID: 76705184
• Molecular Formula: C30H47ClN4O8
• Molecular Weight: 627.18 g/mol
• Exact Mass: 626.31
• IUPAC Name: [1-[[1-[4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamoylamino]-2-methylpropan-2-yl]oxycarbonyloxymethyl 2-amino-3-methylbutanoate
• SMILES: CC(C)C(N)C(=O)OCOC(=O)OC(C)(C)CNC(=O)NC(C(=O)N1CCC(O)(c2ccc(Cl)cc2)C(C)(C)C1)C(C)C
• InChI: InChI=1S/C30H47ClN4O8/c1-18(2)22(32)25(37)41-17-42-27(39)43-29(7,8)15-33-26(38)34-23(19(3)4)24(36)35-14-13-30(40,28(5,6)16-35)20-9-11-21(31)12-10-20/h9-12,18-19,22-23,40H,13-17,32H2,1-8H3,(H2,33,34,38)
• InChIKey: JIZDQIGMLZZJKO-UHFFFAOYSA-N
• XLogP: 3.53
• TPSA: 169.52 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	627.18
LogP ≤ 5	3.53
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [1-[[1-[4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamoylamino]-2-methylpropan-2-yl]oxycarbonyloxymethyl 2-amino-3-methylbutanoate?

The IUPAC name of [1-[[1-[4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamoylamino]-2-methylpropan-2-yl]oxycarbonyloxymethyl 2-amino-3-methylbutanoate (CID 76705184) is [1-[[1-[4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamoylamino]-2-methylpropan-2-yl]oxycarbonyloxymethyl 2-amino-3-methylbutanoate.

What is the SMILES notation for [1-[[1-[4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamoylamino]-2-methylpropan-2-yl]oxycarbonyloxymethyl 2-amino-3-methylbutanoate?

The canonical SMILES for [1-[[1-[4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamoylamino]-2-methylpropan-2-yl]oxycarbonyloxymethyl 2-amino-3-methylbutanoate is CC(C)C(N)C(=O)OCOC(=O)OC(C)(C)CNC(=O)NC(C(=O)N1CCC(O)(c2ccc(Cl)cc2)C(C)(C)C1)C(C)C.

What is the InChIKey of [1-[[1-[4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamoylamino]-2-methylpropan-2-yl]oxycarbonyloxymethyl 2-amino-3-methylbutanoate?

The InChIKey is JIZDQIGMLZZJKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H47ClN4O8/c1-18(2)22(32)25(37)41-17-42-27(39)43-29(7,8)15-33-26(38)34-23(19(3)4)24(36)35-14-13-30(40,28(5,6)16-35)20-9-11-21(31)12-10-20/h9-12,18-19,22-23,40H,13-17,32H2,1-8H3,(H2,33,34,38).

What are the key properties of [1-[[1-[4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamoylamino]-2-methylpropan-2-yl]oxycarbonyloxymethyl 2-amino-3-methylbutanoate?

[1-[[1-[4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamoylamino]-2-methylpropan-2-yl]oxycarbonyloxymethyl 2-amino-3-methylbutanoate has a molecular weight of 627.18 g/mol, XLogP of 3.53, 11 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[[1-[4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamoylamino]-2-methylpropan-2-yl]oxycarbonyloxymethyl 2-amino-3-methylbutanoate is sourced from PubChem (CID 76705184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).