2-[[2-(2-carbamoyloxyethylamino)-2-oxoethyl]carbamoyl]-2-methylbutanoic acid;5,22-difluoro-15-(methylsulfanylmethyl)-8,12-dioxa-18,20,24-triazatetracyclo[17.3.1.113,17.02,7]tetracosa-1(23),2(7),3,5,13,15,17(24),19,21-nonaene

C32H38F2N6O8S — CID 145289172

About 2-[[2-(2-carbamoyloxyethylamino)-2-oxoethyl]carbamoyl]-2-methylbutanoic acid;5,22-difluoro-15-(methylsulfanylmethyl)-8,12-dioxa-18,20,24-triazatetracyclo[17.3.1.113,17.02,7]tetracosa-1(23),2(7),3,5,13,15,17(24),19,21-nonaene

2-[[2-(2-carbamoyloxyethylamino)-2-oxoethyl]carbamoyl]-2-methylbutanoic acid;5,22-difluoro-15-(methylsulfanylmethyl)-8,12-dioxa-18,20,24-triazatetracyclo[17.3.1.113,17.02,7]tetracosa-1(23),2(7),3,5,13,15,17(24),19,21-nonaene (PubChem CID 145289172) has the molecular formula C32H38F2N6O8S and a molecular weight of 704.75 g/mol. Its IUPAC name is 2-[[2-(2-carbamoyloxyethylamino)-2-oxoethyl]carbamoyl]-2-methylbutanoic acid;5,22-difluoro-15-(methylsulfanylmethyl)-8,12-dioxa-18,20,24-triazatetracyclo[17.3.1.113,17.02,7]tetracosa-1(23),2(7),3,5,13,15,17(24),19,21-nonaene.

Molecular Properties

• Compound Name: 2-[[2-(2-carbamoyloxyethylamino)-2-oxoethyl]carbamoyl]-2-methylbutanoic acid;5,22-difluoro-15-(methylsulfanylmethyl)-8,12-dioxa-18,20,24-triazatetracyclo[17.3.1.113,17.02,7]tetracosa-1(23),2(7),3,5,13,15,17(24),19,21-nonaene
• PubChem CID: 145289172
• Molecular Formula: C32H38F2N6O8S
• Molecular Weight: 704.75 g/mol
• Exact Mass: 704.24
• IUPAC Name: 2-[[2-(2-carbamoyloxyethylamino)-2-oxoethyl]carbamoyl]-2-methylbutanoic acid;5,22-difluoro-15-(methylsulfanylmethyl)-8,12-dioxa-18,20,24-triazatetracyclo[17.3.1.113,17.02,7]tetracosa-1(23),2(7),3,5,13,15,17(24),19,21-nonaene
• SMILES: CCC(C)(C(=O)O)C(=O)NCC(=O)NCCOC(N)=O.CSCc1cc2nc(c1)OCCCOc1cc(F)ccc1-c1cc(ncc1F)N2
• InChI: InChI=1S/C21H19F2N3O2S.C11H19N3O6/c1-29-12-13-7-20-25-19-10-16(17(23)11-24-19)15-4-3-14(22)9-18(15)27-5-2-6-28-21(8-13)26-20;1-3-11(2,9(17)18)8(16)14-6-7(15)13-4-5-20-10(12)19/h3-4,7-11H,2,5-6,12H2,1H3,(H,24,25,26);3-6H2,1-2H3,(H2,12,19)(H,13,15)(H,14,16)(H,17,18)
• InChIKey: KJKYUKFPSDLFBE-UHFFFAOYSA-N
• XLogP: 4.00
• TPSA: 204.09 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	704.75
LogP ≤ 5	4.00
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(2-carbamoyloxyethylamino)-2-oxoethyl]carbamoyl]-2-methylbutanoic acid;5,22-difluoro-15-(methylsulfanylmethyl)-8,12-dioxa-18,20,24-triazatetracyclo[17.3.1.113,17.02,7]tetracosa-1(23),2(7),3,5,13,15,17(24),19,21-nonaene?

The IUPAC name of 2-[[2-(2-carbamoyloxyethylamino)-2-oxoethyl]carbamoyl]-2-methylbutanoic acid;5,22-difluoro-15-(methylsulfanylmethyl)-8,12-dioxa-18,20,24-triazatetracyclo[17.3.1.113,17.02,7]tetracosa-1(23),2(7),3,5,13,15,17(24),19,21-nonaene (CID 145289172) is 2-[[2-(2-carbamoyloxyethylamino)-2-oxoethyl]carbamoyl]-2-methylbutanoic acid;5,22-difluoro-15-(methylsulfanylmethyl)-8,12-dioxa-18,20,24-triazatetracyclo[17.3.1.113,17.02,7]tetracosa-1(23),2(7),3,5,13,15,17(24),19,21-nonaene.

What is the SMILES notation for 2-[[2-(2-carbamoyloxyethylamino)-2-oxoethyl]carbamoyl]-2-methylbutanoic acid;5,22-difluoro-15-(methylsulfanylmethyl)-8,12-dioxa-18,20,24-triazatetracyclo[17.3.1.113,17.02,7]tetracosa-1(23),2(7),3,5,13,15,17(24),19,21-nonaene?

The canonical SMILES for 2-[[2-(2-carbamoyloxyethylamino)-2-oxoethyl]carbamoyl]-2-methylbutanoic acid;5,22-difluoro-15-(methylsulfanylmethyl)-8,12-dioxa-18,20,24-triazatetracyclo[17.3.1.113,17.02,7]tetracosa-1(23),2(7),3,5,13,15,17(24),19,21-nonaene is CCC(C)(C(=O)O)C(=O)NCC(=O)NCCOC(N)=O.CSCc1cc2nc(c1)OCCCOc1cc(F)ccc1-c1cc(ncc1F)N2.

What is the InChIKey of 2-[[2-(2-carbamoyloxyethylamino)-2-oxoethyl]carbamoyl]-2-methylbutanoic acid;5,22-difluoro-15-(methylsulfanylmethyl)-8,12-dioxa-18,20,24-triazatetracyclo[17.3.1.113,17.02,7]tetracosa-1(23),2(7),3,5,13,15,17(24),19,21-nonaene?

The InChIKey is KJKYUKFPSDLFBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F2N3O2S.C11H19N3O6/c1-29-12-13-7-20-25-19-10-16(17(23)11-24-19)15-4-3-14(22)9-18(15)27-5-2-6-28-21(8-13)26-20;1-3-11(2,9(17)18)8(16)14-6-7(15)13-4-5-20-10(12)19/h3-4,7-11H,2,5-6,12H2,1H3,(H,24,25,26);3-6H2,1-2H3,(H2,12,19)(H,13,15)(H,14,16)(H,17,18).

What are the key properties of 2-[[2-(2-carbamoyloxyethylamino)-2-oxoethyl]carbamoyl]-2-methylbutanoic acid;5,22-difluoro-15-(methylsulfanylmethyl)-8,12-dioxa-18,20,24-triazatetracyclo[17.3.1.113,17.02,7]tetracosa-1(23),2(7),3,5,13,15,17(24),19,21-nonaene?

2-[[2-(2-carbamoyloxyethylamino)-2-oxoethyl]carbamoyl]-2-methylbutanoic acid;5,22-difluoro-15-(methylsulfanylmethyl)-8,12-dioxa-18,20,24-triazatetracyclo[17.3.1.113,17.02,7]tetracosa-1(23),2(7),3,5,13,15,17(24),19,21-nonaene has a molecular weight of 704.75 g/mol, XLogP of 4.00, 10 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-(2-carbamoyloxyethylamino)-2-oxoethyl]carbamoyl]-2-methylbutanoic acid;5,22-difluoro-15-(methylsulfanylmethyl)-8,12-dioxa-18,20,24-triazatetracyclo[17.3.1.113,17.02,7]tetracosa-1(23),2(7),3,5,13,15,17(24),19,21-nonaene is sourced from PubChem (CID 145289172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).