tert-butyl N-[4-[[1-cyclobutyl-4-[[2-[[2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-3,4-dioxobutan-2-yl]carbamoyl]-13-oxodispiro[4.0.56.25]tridecan-12-yl]carbamate;propane

C42H63N5O8 — CID 143315762

About tert-butyl N-[4-[[1-cyclobutyl-4-[[2-[[2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-3,4-dioxobutan-2-yl]carbamoyl]-13-oxodispiro[4.0.56.25]tridecan-12-yl]carbamate;propane

tert-butyl N-[4-[[1-cyclobutyl-4-[[2-[[2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-3,4-dioxobutan-2-yl]carbamoyl]-13-oxodispiro[4.0.56.25]tridecan-12-yl]carbamate;propane (PubChem CID 143315762) has the molecular formula C42H63N5O8 and a molecular weight of 765.99 g/mol. Its IUPAC name is tert-butyl N-[4-[[1-cyclobutyl-4-[[2-[[2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-3,4-dioxobutan-2-yl]carbamoyl]-13-oxodispiro[4.0.56.25]tridecan-12-yl]carbamate;propane.

Molecular Properties

• Compound Name: tert-butyl N-[4-[[1-cyclobutyl-4-[[2-[[2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-3,4-dioxobutan-2-yl]carbamoyl]-13-oxodispiro[4.0.56.25]tridecan-12-yl]carbamate;propane
• PubChem CID: 143315762
• Molecular Formula: C42H63N5O8
• Molecular Weight: 765.99 g/mol
• Exact Mass: 765.47
• IUPAC Name: tert-butyl N-[4-[[1-cyclobutyl-4-[[2-[[2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-3,4-dioxobutan-2-yl]carbamoyl]-13-oxodispiro[4.0.56.25]tridecan-12-yl]carbamate;propane
• SMILES: CCC.CN(C)C(=O)C(NC(=O)CNC(=O)C(=O)C(CC1CCC1)NC(=O)C1CCCC12C(=O)C(NC(=O)OC(C)(C)C)C21CCCCC1)c1ccccc1
• InChI: InChI=1S/C39H55N5O8.C3H8/c1-37(2,3)52-36(51)43-31-32(47)39(38(31)19-10-7-11-20-38)21-13-18-26(39)33(48)41-27(22-24-14-12-15-24)30(46)34(49)40-23-28(45)42-29(35(50)44(4)5)25-16-8-6-9-17-25;1-3-2/h6,8-9,16-17,24,26-27,29,31H,7,10-15,18-23H2,1-5H3,(H,40,49)(H,41,48)(H,42,45)(H,43,51);3H2,1-2H3
• InChIKey: XDCTZNQVNPJSIP-UHFFFAOYSA-N
• XLogP: 4.92
• TPSA: 180.08 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	765.99
LogP ≤ 5	4.92
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[[1-cyclobutyl-4-[[2-[[2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-3,4-dioxobutan-2-yl]carbamoyl]-13-oxodispiro[4.0.56.25]tridecan-12-yl]carbamate;propane?

The IUPAC name of tert-butyl N-[4-[[1-cyclobutyl-4-[[2-[[2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-3,4-dioxobutan-2-yl]carbamoyl]-13-oxodispiro[4.0.56.25]tridecan-12-yl]carbamate;propane (CID 143315762) is tert-butyl N-[4-[[1-cyclobutyl-4-[[2-[[2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-3,4-dioxobutan-2-yl]carbamoyl]-13-oxodispiro[4.0.56.25]tridecan-12-yl]carbamate;propane.

What is the SMILES notation for tert-butyl N-[4-[[1-cyclobutyl-4-[[2-[[2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-3,4-dioxobutan-2-yl]carbamoyl]-13-oxodispiro[4.0.56.25]tridecan-12-yl]carbamate;propane?

The canonical SMILES for tert-butyl N-[4-[[1-cyclobutyl-4-[[2-[[2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-3,4-dioxobutan-2-yl]carbamoyl]-13-oxodispiro[4.0.56.25]tridecan-12-yl]carbamate;propane is CCC.CN(C)C(=O)C(NC(=O)CNC(=O)C(=O)C(CC1CCC1)NC(=O)C1CCCC12C(=O)C(NC(=O)OC(C)(C)C)C21CCCCC1)c1ccccc1.

What is the InChIKey of tert-butyl N-[4-[[1-cyclobutyl-4-[[2-[[2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-3,4-dioxobutan-2-yl]carbamoyl]-13-oxodispiro[4.0.56.25]tridecan-12-yl]carbamate;propane?

The InChIKey is XDCTZNQVNPJSIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H55N5O8.C3H8/c1-37(2,3)52-36(51)43-31-32(47)39(38(31)19-10-7-11-20-38)21-13-18-26(39)33(48)41-27(22-24-14-12-15-24)30(46)34(49)40-23-28(45)42-29(35(50)44(4)5)25-16-8-6-9-17-25;1-3-2/h6,8-9,16-17,24,26-27,29,31H,7,10-15,18-23H2,1-5H3,(H,40,49)(H,41,48)(H,42,45)(H,43,51);3H2,1-2H3.

What are the key properties of tert-butyl N-[4-[[1-cyclobutyl-4-[[2-[[2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-3,4-dioxobutan-2-yl]carbamoyl]-13-oxodispiro[4.0.56.25]tridecan-12-yl]carbamate;propane?

tert-butyl N-[4-[[1-cyclobutyl-4-[[2-[[2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-3,4-dioxobutan-2-yl]carbamoyl]-13-oxodispiro[4.0.56.25]tridecan-12-yl]carbamate;propane has a molecular weight of 765.99 g/mol, XLogP of 4.92, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[4-[[1-cyclobutyl-4-[[2-[[2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-3,4-dioxobutan-2-yl]carbamoyl]-13-oxodispiro[4.0.56.25]tridecan-12-yl]carbamate;propane is sourced from PubChem (CID 143315762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).