butane;ethane;N-ethyl-N-methylbutan-1-amine;[3-[(2-formamidoacetyl)-(pent-1-en-2-yloxymethyl)amino]-1-[4-[[1-(4-hydroxyphenyl)-4-methyl-5-oxopentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methylpentyl] acetate

C46H79N5O8S — CID 144728230

About butane;ethane;N-ethyl-N-methylbutan-1-amine;[3-[(2-formamidoacetyl)-(pent-1-en-2-yloxymethyl)amino]-1-[4-[[1-(4-hydroxyphenyl)-4-methyl-5-oxopentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methylpentyl] acetate

butane;ethane;N-ethyl-N-methylbutan-1-amine;[3-[(2-formamidoacetyl)-(pent-1-en-2-yloxymethyl)amino]-1-[4-[[1-(4-hydroxyphenyl)-4-methyl-5-oxopentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methylpentyl] acetate (PubChem CID 144728230) has the molecular formula C46H79N5O8S and a molecular weight of 862.23 g/mol. Its IUPAC name is butane;ethane;N-ethyl-N-methylbutan-1-amine;[3-[(2-formamidoacetyl)-(pent-1-en-2-yloxymethyl)amino]-1-[4-[[1-(4-hydroxyphenyl)-4-methyl-5-oxopentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methylpentyl] acetate.

Molecular Properties

• Compound Name: butane;ethane;N-ethyl-N-methylbutan-1-amine;[3-[(2-formamidoacetyl)-(pent-1-en-2-yloxymethyl)amino]-1-[4-[[1-(4-hydroxyphenyl)-4-methyl-5-oxopentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methylpentyl] acetate
• PubChem CID: 144728230
• Molecular Formula: C46H79N5O8S
• Molecular Weight: 862.23 g/mol
• Exact Mass: 861.56
• IUPAC Name: butane;ethane;N-ethyl-N-methylbutan-1-amine;[3-[(2-formamidoacetyl)-(pent-1-en-2-yloxymethyl)amino]-1-[4-[[1-(4-hydroxyphenyl)-4-methyl-5-oxopentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methylpentyl] acetate
• SMILES: C=C(CCC)OCN(C(=O)CNC=O)C(CC(OC(C)=O)c1nc(C(=O)NC(Cc2ccc(O)cc2)CC(C)C=O)cs1)C(C)C.CC.CCCC.CCCCN(C)CC
• InChI: InChI=1S/C33H46N4O8S.C7H17N.C4H10.C2H6/c1-7-8-23(5)44-20-37(31(42)16-34-19-39)29(21(2)3)15-30(45-24(6)40)33-36-28(18-46-33)32(43)35-26(13-22(4)17-38)14-25-9-11-27(41)12-10-25;1-4-6-7-8(3)5-2;1-3-4-2;1-2/h9-12,17-19,21-22,26,29-30,41H,5,7-8,13-16,20H2,1-4,6H3,(H,34,39)(H,35,43);4-7H2,1-3H3;3-4H2,1-2H3;1-2H3
• InChIKey: AVMDEUHIKVKBSH-UHFFFAOYSA-N
• XLogP: 8.87
• TPSA: 167.47 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 26
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	862.23
LogP ≤ 5	8.87
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of butane;ethane;N-ethyl-N-methylbutan-1-amine;[3-[(2-formamidoacetyl)-(pent-1-en-2-yloxymethyl)amino]-1-[4-[[1-(4-hydroxyphenyl)-4-methyl-5-oxopentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methylpentyl] acetate?

The IUPAC name of butane;ethane;N-ethyl-N-methylbutan-1-amine;[3-[(2-formamidoacetyl)-(pent-1-en-2-yloxymethyl)amino]-1-[4-[[1-(4-hydroxyphenyl)-4-methyl-5-oxopentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methylpentyl] acetate (CID 144728230) is butane;ethane;N-ethyl-N-methylbutan-1-amine;[3-[(2-formamidoacetyl)-(pent-1-en-2-yloxymethyl)amino]-1-[4-[[1-(4-hydroxyphenyl)-4-methyl-5-oxopentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methylpentyl] acetate.

What is the SMILES notation for butane;ethane;N-ethyl-N-methylbutan-1-amine;[3-[(2-formamidoacetyl)-(pent-1-en-2-yloxymethyl)amino]-1-[4-[[1-(4-hydroxyphenyl)-4-methyl-5-oxopentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methylpentyl] acetate?

The canonical SMILES for butane;ethane;N-ethyl-N-methylbutan-1-amine;[3-[(2-formamidoacetyl)-(pent-1-en-2-yloxymethyl)amino]-1-[4-[[1-(4-hydroxyphenyl)-4-methyl-5-oxopentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methylpentyl] acetate is C=C(CCC)OCN(C(=O)CNC=O)C(CC(OC(C)=O)c1nc(C(=O)NC(Cc2ccc(O)cc2)CC(C)C=O)cs1)C(C)C.CC.CCCC.CCCCN(C)CC.

What is the InChIKey of butane;ethane;N-ethyl-N-methylbutan-1-amine;[3-[(2-formamidoacetyl)-(pent-1-en-2-yloxymethyl)amino]-1-[4-[[1-(4-hydroxyphenyl)-4-methyl-5-oxopentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methylpentyl] acetate?

The InChIKey is AVMDEUHIKVKBSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H46N4O8S.C7H17N.C4H10.C2H6/c1-7-8-23(5)44-20-37(31(42)16-34-19-39)29(21(2)3)15-30(45-24(6)40)33-36-28(18-46-33)32(43)35-26(13-22(4)17-38)14-25-9-11-27(41)12-10-25;1-4-6-7-8(3)5-2;1-3-4-2;1-2/h9-12,17-19,21-22,26,29-30,41H,5,7-8,13-16,20H2,1-4,6H3,(H,34,39)(H,35,43);4-7H2,1-3H3;3-4H2,1-2H3;1-2H3.

What are the key properties of butane;ethane;N-ethyl-N-methylbutan-1-amine;[3-[(2-formamidoacetyl)-(pent-1-en-2-yloxymethyl)amino]-1-[4-[[1-(4-hydroxyphenyl)-4-methyl-5-oxopentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methylpentyl] acetate?

butane;ethane;N-ethyl-N-methylbutan-1-amine;[3-[(2-formamidoacetyl)-(pent-1-en-2-yloxymethyl)amino]-1-[4-[[1-(4-hydroxyphenyl)-4-methyl-5-oxopentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methylpentyl] acetate has a molecular weight of 862.23 g/mol, XLogP of 8.87, 26 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for butane;ethane;N-ethyl-N-methylbutan-1-amine;[3-[(2-formamidoacetyl)-(pent-1-en-2-yloxymethyl)amino]-1-[4-[[1-(4-hydroxyphenyl)-4-methyl-5-oxopentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methylpentyl] acetate is sourced from PubChem (CID 144728230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).