[2-[[2-[2-[[1-(ethylamino)-1,2-dioxohept-6-yn-3-yl]carbamoyl]pyrrolidin-1-yl]-1-(1-methylcyclohexyl)-2-oxoethyl]carbamoylamino]-3,3-dimethylbutyl] N-ethylcarbamate

C33H54N6O7 — CID 163422707

About [2-[[2-[2-[[1-(ethylamino)-1,2-dioxohept-6-yn-3-yl]carbamoyl]pyrrolidin-1-yl]-1-(1-methylcyclohexyl)-2-oxoethyl]carbamoylamino]-3,3-dimethylbutyl] N-ethylcarbamate

[2-[[2-[2-[[1-(ethylamino)-1,2-dioxohept-6-yn-3-yl]carbamoyl]pyrrolidin-1-yl]-1-(1-methylcyclohexyl)-2-oxoethyl]carbamoylamino]-3,3-dimethylbutyl] N-ethylcarbamate (PubChem CID 163422707) has the molecular formula C33H54N6O7 and a molecular weight of 646.83 g/mol. Its IUPAC name is [2-[[2-[2-[[1-(ethylamino)-1,2-dioxohept-6-yn-3-yl]carbamoyl]pyrrolidin-1-yl]-1-(1-methylcyclohexyl)-2-oxoethyl]carbamoylamino]-3,3-dimethylbutyl] N-ethylcarbamate.

Molecular Properties

• Compound Name: [2-[[2-[2-[[1-(ethylamino)-1,2-dioxohept-6-yn-3-yl]carbamoyl]pyrrolidin-1-yl]-1-(1-methylcyclohexyl)-2-oxoethyl]carbamoylamino]-3,3-dimethylbutyl] N-ethylcarbamate
• PubChem CID: 163422707
• Molecular Formula: C33H54N6O7
• Molecular Weight: 646.83 g/mol
• Exact Mass: 646.41
• IUPAC Name: [2-[[2-[2-[[1-(ethylamino)-1,2-dioxohept-6-yn-3-yl]carbamoyl]pyrrolidin-1-yl]-1-(1-methylcyclohexyl)-2-oxoethyl]carbamoylamino]-3,3-dimethylbutyl] N-ethylcarbamate
• SMILES: C#CCCC(NC(=O)C1CCCN1C(=O)C(NC(=O)NC(COC(=O)NCC)C(C)(C)C)C1(C)CCCCC1)C(=O)C(=O)NCC
• InChI: InChI=1S/C33H54N6O7/c1-8-11-16-22(25(40)28(42)34-9-2)36-27(41)23-17-15-20-39(23)29(43)26(33(7)18-13-12-14-19-33)38-30(44)37-24(32(4,5)6)21-46-31(45)35-10-3/h1,22-24,26H,9-21H2,2-7H3,(H,34,42)(H,35,45)(H,36,41)(H2,37,38,44)
• InChIKey: AJURUTMWMAANMZ-UHFFFAOYSA-N
• XLogP: 2.38
• TPSA: 175.04 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	646.83
LogP ≤ 5	2.38
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-[[2-[2-[[1-(ethylamino)-1,2-dioxohept-6-yn-3-yl]carbamoyl]pyrrolidin-1-yl]-1-(1-methylcyclohexyl)-2-oxoethyl]carbamoylamino]-3,3-dimethylbutyl] N-ethylcarbamate?

The IUPAC name of [2-[[2-[2-[[1-(ethylamino)-1,2-dioxohept-6-yn-3-yl]carbamoyl]pyrrolidin-1-yl]-1-(1-methylcyclohexyl)-2-oxoethyl]carbamoylamino]-3,3-dimethylbutyl] N-ethylcarbamate (CID 163422707) is [2-[[2-[2-[[1-(ethylamino)-1,2-dioxohept-6-yn-3-yl]carbamoyl]pyrrolidin-1-yl]-1-(1-methylcyclohexyl)-2-oxoethyl]carbamoylamino]-3,3-dimethylbutyl] N-ethylcarbamate.

What is the SMILES notation for [2-[[2-[2-[[1-(ethylamino)-1,2-dioxohept-6-yn-3-yl]carbamoyl]pyrrolidin-1-yl]-1-(1-methylcyclohexyl)-2-oxoethyl]carbamoylamino]-3,3-dimethylbutyl] N-ethylcarbamate?

The canonical SMILES for [2-[[2-[2-[[1-(ethylamino)-1,2-dioxohept-6-yn-3-yl]carbamoyl]pyrrolidin-1-yl]-1-(1-methylcyclohexyl)-2-oxoethyl]carbamoylamino]-3,3-dimethylbutyl] N-ethylcarbamate is C#CCCC(NC(=O)C1CCCN1C(=O)C(NC(=O)NC(COC(=O)NCC)C(C)(C)C)C1(C)CCCCC1)C(=O)C(=O)NCC.

What is the InChIKey of [2-[[2-[2-[[1-(ethylamino)-1,2-dioxohept-6-yn-3-yl]carbamoyl]pyrrolidin-1-yl]-1-(1-methylcyclohexyl)-2-oxoethyl]carbamoylamino]-3,3-dimethylbutyl] N-ethylcarbamate?

The InChIKey is AJURUTMWMAANMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H54N6O7/c1-8-11-16-22(25(40)28(42)34-9-2)36-27(41)23-17-15-20-39(23)29(43)26(33(7)18-13-12-14-19-33)38-30(44)37-24(32(4,5)6)21-46-31(45)35-10-3/h1,22-24,26H,9-21H2,2-7H3,(H,34,42)(H,35,45)(H,36,41)(H2,37,38,44).

What are the key properties of [2-[[2-[2-[[1-(ethylamino)-1,2-dioxohept-6-yn-3-yl]carbamoyl]pyrrolidin-1-yl]-1-(1-methylcyclohexyl)-2-oxoethyl]carbamoylamino]-3,3-dimethylbutyl] N-ethylcarbamate?

[2-[[2-[2-[[1-(ethylamino)-1,2-dioxohept-6-yn-3-yl]carbamoyl]pyrrolidin-1-yl]-1-(1-methylcyclohexyl)-2-oxoethyl]carbamoylamino]-3,3-dimethylbutyl] N-ethylcarbamate has a molecular weight of 646.83 g/mol, XLogP of 2.38, 14 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[2-[2-[[1-(ethylamino)-1,2-dioxohept-6-yn-3-yl]carbamoyl]pyrrolidin-1-yl]-1-(1-methylcyclohexyl)-2-oxoethyl]carbamoylamino]-3,3-dimethylbutyl] N-ethylcarbamate is sourced from PubChem (CID 163422707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).