tert-butyl [1-cyclohexyl-2-[7-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]-6-azatricyclo[3.2.1.02,4]octan-6-yl]-2-oxoethyl] carbonate

C30H45N3O7 — CID 21016654

About tert-butyl [1-cyclohexyl-2-[7-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]-6-azatricyclo[3.2.1.02,4]octan-6-yl]-2-oxoethyl] carbonate

tert-butyl [1-cyclohexyl-2-[7-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]-6-azatricyclo[3.2.1.02,4]octan-6-yl]-2-oxoethyl] carbonate (PubChem CID 21016654) has the molecular formula C30H45N3O7 and a molecular weight of 559.70 g/mol. Its IUPAC name is tert-butyl [1-cyclohexyl-2-[7-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]-6-azatricyclo[3.2.1.02,4]octan-6-yl]-2-oxoethyl] carbonate.

Molecular Properties

• Compound Name: tert-butyl [1-cyclohexyl-2-[7-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]-6-azatricyclo[3.2.1.02,4]octan-6-yl]-2-oxoethyl] carbonate
• PubChem CID: 21016654
• Molecular Formula: C30H45N3O7
• Molecular Weight: 559.70 g/mol
• Exact Mass: 559.33
• IUPAC Name: tert-butyl [1-cyclohexyl-2-[7-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]-6-azatricyclo[3.2.1.02,4]octan-6-yl]-2-oxoethyl] carbonate
• SMILES: C=CCNC(=O)C(=O)C(CCC)NC(=O)C1C2CC(C3CC32)N1C(=O)C(OC(=O)OC(C)(C)C)C1CCCCC1
• InChI: InChI=1S/C30H45N3O7/c1-6-11-21(24(34)27(36)31-14-7-2)32-26(35)23-20-16-22(19-15-18(19)20)33(23)28(37)25(17-12-9-8-10-13-17)39-29(38)40-30(3,4)5/h7,17-23,25H,2,6,8-16H2,1,3-5H3,(H,31,36)(H,32,35)
• InChIKey: LSTPLDSNCZVLCM-UHFFFAOYSA-N
• XLogP: 3.28
• TPSA: 131.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.70
LogP ≤ 5	3.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl [1-cyclohexyl-2-[7-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]-6-azatricyclo[3.2.1.02,4]octan-6-yl]-2-oxoethyl] carbonate?

The IUPAC name of tert-butyl [1-cyclohexyl-2-[7-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]-6-azatricyclo[3.2.1.02,4]octan-6-yl]-2-oxoethyl] carbonate (CID 21016654) is tert-butyl [1-cyclohexyl-2-[7-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]-6-azatricyclo[3.2.1.02,4]octan-6-yl]-2-oxoethyl] carbonate.

What is the SMILES notation for tert-butyl [1-cyclohexyl-2-[7-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]-6-azatricyclo[3.2.1.02,4]octan-6-yl]-2-oxoethyl] carbonate?

The canonical SMILES for tert-butyl [1-cyclohexyl-2-[7-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]-6-azatricyclo[3.2.1.02,4]octan-6-yl]-2-oxoethyl] carbonate is C=CCNC(=O)C(=O)C(CCC)NC(=O)C1C2CC(C3CC32)N1C(=O)C(OC(=O)OC(C)(C)C)C1CCCCC1.

What is the InChIKey of tert-butyl [1-cyclohexyl-2-[7-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]-6-azatricyclo[3.2.1.02,4]octan-6-yl]-2-oxoethyl] carbonate?

The InChIKey is LSTPLDSNCZVLCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H45N3O7/c1-6-11-21(24(34)27(36)31-14-7-2)32-26(35)23-20-16-22(19-15-18(19)20)33(23)28(37)25(17-12-9-8-10-13-17)39-29(38)40-30(3,4)5/h7,17-23,25H,2,6,8-16H2,1,3-5H3,(H,31,36)(H,32,35).

What are the key properties of tert-butyl [1-cyclohexyl-2-[7-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]-6-azatricyclo[3.2.1.02,4]octan-6-yl]-2-oxoethyl] carbonate?

tert-butyl [1-cyclohexyl-2-[7-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]-6-azatricyclo[3.2.1.02,4]octan-6-yl]-2-oxoethyl] carbonate has a molecular weight of 559.70 g/mol, XLogP of 3.28, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl [1-cyclohexyl-2-[7-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]-6-azatricyclo[3.2.1.02,4]octan-6-yl]-2-oxoethyl] carbonate is sourced from PubChem (CID 21016654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).