2-(4-bromophenyl)-2-formamido-N,N-dimethylacetamide;tert-butyl N-[1-cyclohexyl-2-[(3R)-2-[[1-cyclopropyl-4-(ethylamino)-3,4-dioxobutan-2-yl]carbamoyl]-3-(2-hydroxypropyl)pyrrolidin-1-yl]-2-oxoethyl]carbamate;ethane

C43H69BrN6O9 — CID 143362827

About 2-(4-bromophenyl)-2-formamido-N,N-dimethylacetamide;tert-butyl N-[1-cyclohexyl-2-[(3R)-2-[[1-cyclopropyl-4-(ethylamino)-3,4-dioxobutan-2-yl]carbamoyl]-3-(2-hydroxypropyl)pyrrolidin-1-yl]-2-oxoethyl]carbamate;ethane

2-(4-bromophenyl)-2-formamido-N,N-dimethylacetamide;tert-butyl N-[1-cyclohexyl-2-[(3R)-2-[[1-cyclopropyl-4-(ethylamino)-3,4-dioxobutan-2-yl]carbamoyl]-3-(2-hydroxypropyl)pyrrolidin-1-yl]-2-oxoethyl]carbamate;ethane (PubChem CID 143362827) has the molecular formula C43H69BrN6O9 and a molecular weight of 893.96 g/mol. Its IUPAC name is 2-(4-bromophenyl)-2-formamido-N,N-dimethylacetamide;tert-butyl N-[1-cyclohexyl-2-[(3R)-2-[[1-cyclopropyl-4-(ethylamino)-3,4-dioxobutan-2-yl]carbamoyl]-3-(2-hydroxypropyl)pyrrolidin-1-yl]-2-oxoethyl]carbamate;ethane.

Molecular Properties

• Compound Name: 2-(4-bromophenyl)-2-formamido-N,N-dimethylacetamide;tert-butyl N-[1-cyclohexyl-2-[(3R)-2-[[1-cyclopropyl-4-(ethylamino)-3,4-dioxobutan-2-yl]carbamoyl]-3-(2-hydroxypropyl)pyrrolidin-1-yl]-2-oxoethyl]carbamate;ethane
• PubChem CID: 143362827
• Molecular Formula: C43H69BrN6O9
• Molecular Weight: 893.96 g/mol
• Exact Mass: 892.43
• IUPAC Name: 2-(4-bromophenyl)-2-formamido-N,N-dimethylacetamide;tert-butyl N-[1-cyclohexyl-2-[(3R)-2-[[1-cyclopropyl-4-(ethylamino)-3,4-dioxobutan-2-yl]carbamoyl]-3-(2-hydroxypropyl)pyrrolidin-1-yl]-2-oxoethyl]carbamate;ethane
• SMILES: CC.CCNC(=O)C(=O)C(CC1CC1)NC(=O)C1[C@@H](CC(C)O)CCN1C(=O)C(NC(=O)OC(C)(C)C)C1CCCCC1.CN(C)C(=O)C(NC=O)c1ccc(Br)cc1
• InChI: InChI=1S/C30H50N4O7.C11H13BrN2O2.C2H6/c1-6-31-27(38)25(36)22(17-19-12-13-19)32-26(37)24-21(16-18(2)35)14-15-34(24)28(39)23(20-10-8-7-9-11-20)33-29(40)41-30(3,4)5;1-14(2)11(16)10(13-7-15)8-3-5-9(12)6-4-8;1-2/h18-24,35H,6-17H2,1-5H3,(H,31,38)(H,32,37)(H,33,40);3-7,10H,1-2H3,(H,13,15);1-2H3/t18?,21-,22?,23?,24?;;/m1../s1
• InChIKey: HSYJRVAZRCFJQK-HWFXFSKVSA-N
• XLogP: 4.79
• TPSA: 203.55 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	893.96
LogP ≤ 5	4.79
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)-2-formamido-N,N-dimethylacetamide;tert-butyl N-[1-cyclohexyl-2-[(3R)-2-[[1-cyclopropyl-4-(ethylamino)-3,4-dioxobutan-2-yl]carbamoyl]-3-(2-hydroxypropyl)pyrrolidin-1-yl]-2-oxoethyl]carbamate;ethane?

The IUPAC name of 2-(4-bromophenyl)-2-formamido-N,N-dimethylacetamide;tert-butyl N-[1-cyclohexyl-2-[(3R)-2-[[1-cyclopropyl-4-(ethylamino)-3,4-dioxobutan-2-yl]carbamoyl]-3-(2-hydroxypropyl)pyrrolidin-1-yl]-2-oxoethyl]carbamate;ethane (CID 143362827) is 2-(4-bromophenyl)-2-formamido-N,N-dimethylacetamide;tert-butyl N-[1-cyclohexyl-2-[(3R)-2-[[1-cyclopropyl-4-(ethylamino)-3,4-dioxobutan-2-yl]carbamoyl]-3-(2-hydroxypropyl)pyrrolidin-1-yl]-2-oxoethyl]carbamate;ethane.

What is the SMILES notation for 2-(4-bromophenyl)-2-formamido-N,N-dimethylacetamide;tert-butyl N-[1-cyclohexyl-2-[(3R)-2-[[1-cyclopropyl-4-(ethylamino)-3,4-dioxobutan-2-yl]carbamoyl]-3-(2-hydroxypropyl)pyrrolidin-1-yl]-2-oxoethyl]carbamate;ethane?

The canonical SMILES for 2-(4-bromophenyl)-2-formamido-N,N-dimethylacetamide;tert-butyl N-[1-cyclohexyl-2-[(3R)-2-[[1-cyclopropyl-4-(ethylamino)-3,4-dioxobutan-2-yl]carbamoyl]-3-(2-hydroxypropyl)pyrrolidin-1-yl]-2-oxoethyl]carbamate;ethane is CC.CCNC(=O)C(=O)C(CC1CC1)NC(=O)C1[C@@H](CC(C)O)CCN1C(=O)C(NC(=O)OC(C)(C)C)C1CCCCC1.CN(C)C(=O)C(NC=O)c1ccc(Br)cc1.

What is the InChIKey of 2-(4-bromophenyl)-2-formamido-N,N-dimethylacetamide;tert-butyl N-[1-cyclohexyl-2-[(3R)-2-[[1-cyclopropyl-4-(ethylamino)-3,4-dioxobutan-2-yl]carbamoyl]-3-(2-hydroxypropyl)pyrrolidin-1-yl]-2-oxoethyl]carbamate;ethane?

The InChIKey is HSYJRVAZRCFJQK-HWFXFSKVSA-N. The full InChI is InChI=1S/C30H50N4O7.C11H13BrN2O2.C2H6/c1-6-31-27(38)25(36)22(17-19-12-13-19)32-26(37)24-21(16-18(2)35)14-15-34(24)28(39)23(20-10-8-7-9-11-20)33-29(40)41-30(3,4)5;1-14(2)11(16)10(13-7-15)8-3-5-9(12)6-4-8;1-2/h18-24,35H,6-17H2,1-5H3,(H,31,38)(H,32,37)(H,33,40);3-7,10H,1-2H3,(H,13,15);1-2H3/t18?,21-,22?,23?,24?;;/m1../s1.

What are the key properties of 2-(4-bromophenyl)-2-formamido-N,N-dimethylacetamide;tert-butyl N-[1-cyclohexyl-2-[(3R)-2-[[1-cyclopropyl-4-(ethylamino)-3,4-dioxobutan-2-yl]carbamoyl]-3-(2-hydroxypropyl)pyrrolidin-1-yl]-2-oxoethyl]carbamate;ethane?

2-(4-bromophenyl)-2-formamido-N,N-dimethylacetamide;tert-butyl N-[1-cyclohexyl-2-[(3R)-2-[[1-cyclopropyl-4-(ethylamino)-3,4-dioxobutan-2-yl]carbamoyl]-3-(2-hydroxypropyl)pyrrolidin-1-yl]-2-oxoethyl]carbamate;ethane has a molecular weight of 893.96 g/mol, XLogP of 4.79, 16 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-bromophenyl)-2-formamido-N,N-dimethylacetamide;tert-butyl N-[1-cyclohexyl-2-[(3R)-2-[[1-cyclopropyl-4-(ethylamino)-3,4-dioxobutan-2-yl]carbamoyl]-3-(2-hydroxypropyl)pyrrolidin-1-yl]-2-oxoethyl]carbamate;ethane is sourced from PubChem (CID 143362827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).