(3-methylcyclopentyl) N-[1-[2-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

C30H48N4O6 — CID 21016491

About (3-methylcyclopentyl) N-[1-[2-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

(3-methylcyclopentyl) N-[1-[2-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (PubChem CID 21016491) has the molecular formula C30H48N4O6 and a molecular weight of 560.74 g/mol. Its IUPAC name is (3-methylcyclopentyl) N-[1-[2-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: (3-methylcyclopentyl) N-[1-[2-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 21016491
• Molecular Formula: C30H48N4O6
• Molecular Weight: 560.74 g/mol
• Exact Mass: 560.36
• IUPAC Name: (3-methylcyclopentyl) N-[1-[2-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
• SMILES: C=CCNC(=O)C(=O)C(CCC)NC(=O)C1C2C(CN1C(=O)C(NC(=O)OC1CCC(C)C1)C(C)(C)C)C2(C)C
• InChI: InChI=1S/C30H48N4O6/c1-9-11-20(23(35)26(37)31-14-10-2)32-25(36)22-21-19(30(21,7)8)16-34(22)27(38)24(29(4,5)6)33-28(39)40-18-13-12-17(3)15-18/h10,17-22,24H,2,9,11-16H2,1,3-8H3,(H,31,37)(H,32,36)(H,33,39)
• InChIKey: ZUPDBHCRXASDDI-UHFFFAOYSA-N
• XLogP: 2.96
• TPSA: 133.91 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.74
LogP ≤ 5	2.96
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

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 (3-methylcyclopentyl) N-[1-[2-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of (3-methylcyclopentyl) N-[1-[2-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (CID 21016491) is (3-methylcyclopentyl) N-[1-[2-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for (3-methylcyclopentyl) N-[1-[2-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for (3-methylcyclopentyl) N-[1-[2-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is C=CCNC(=O)C(=O)C(CCC)NC(=O)C1C2C(CN1C(=O)C(NC(=O)OC1CCC(C)C1)C(C)(C)C)C2(C)C.

What is the InChIKey of (3-methylcyclopentyl) N-[1-[2-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The InChIKey is ZUPDBHCRXASDDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H48N4O6/c1-9-11-20(23(35)26(37)31-14-10-2)32-25(36)22-21-19(30(21,7)8)16-34(22)27(38)24(29(4,5)6)33-28(39)40-18-13-12-17(3)15-18/h10,17-22,24H,2,9,11-16H2,1,3-8H3,(H,31,37)(H,32,36)(H,33,39).

What are the key properties of (3-methylcyclopentyl) N-[1-[2-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

(3-methylcyclopentyl) N-[1-[2-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate has a molecular weight of 560.74 g/mol, XLogP of 2.96, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3-methylcyclopentyl) N-[1-[2-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 21016491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).