2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]ethyl N-[(5,22-difluoro-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-nonaen-15-yl)methyl-methyl-oxo-λ6-sulfanylidene]carbamate

C30H28F2N6O8S — CID 129029702

About 2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]ethyl N-[(5,22-difluoro-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-nonaen-15-yl)methyl-methyl-oxo-λ6-sulfanylidene]carbamate

2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]ethyl N-[(5,22-difluoro-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-nonaen-15-yl)methyl-methyl-oxo-λ6-sulfanylidene]carbamate (PubChem CID 129029702) has the molecular formula C30H28F2N6O8S and a molecular weight of 670.65 g/mol. Its IUPAC name is 2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]ethyl N-[(5,22-difluoro-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-nonaen-15-yl)methyl-methyl-oxo-λ6-sulfanylidene]carbamate.

Molecular Properties

• Compound Name: 2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]ethyl N-[(5,22-difluoro-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-nonaen-15-yl)methyl-methyl-oxo-λ6-sulfanylidene]carbamate
• PubChem CID: 129029702
• Molecular Formula: C30H28F2N6O8S
• Molecular Weight: 670.65 g/mol
• Exact Mass: 670.17
• IUPAC Name: 2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]ethyl N-[(5,22-difluoro-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-nonaen-15-yl)methyl-methyl-oxo-λ6-sulfanylidene]carbamate
• SMILES: CS(=O)(Cc1cc2nc(c1)OCCCOc1cc(F)ccc1-c1cc(ncc1F)N2)=NC(=O)OCCNC(=O)CN1C(=O)C=CC1=O
• InChI: InChI=1S/C30H28F2N6O8S/c1-47(43,37-30(42)46-10-7-33-26(39)16-38-28(40)5-6-29(38)41)17-18-11-25-35-24-14-21(22(32)15-34-24)20-4-3-19(31)13-23(20)44-8-2-9-45-27(12-18)36-25/h3-6,11-15H,2,7-10,16-17H2,1H3,(H,33,39)(H,34,35,36)
• InChIKey: RBZNGSILFKHCIY-UHFFFAOYSA-N
• XLogP: 3.10
• TPSA: 178.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	670.65
LogP ≤ 5	3.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]ethyl N-[(5,22-difluoro-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-nonaen-15-yl)methyl-methyl-oxo-λ6-sulfanylidene]carbamate?

The IUPAC name of 2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]ethyl N-[(5,22-difluoro-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-nonaen-15-yl)methyl-methyl-oxo-λ6-sulfanylidene]carbamate (CID 129029702) is 2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]ethyl N-[(5,22-difluoro-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-nonaen-15-yl)methyl-methyl-oxo-λ6-sulfanylidene]carbamate.

What is the SMILES notation for 2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]ethyl N-[(5,22-difluoro-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-nonaen-15-yl)methyl-methyl-oxo-λ6-sulfanylidene]carbamate?

The canonical SMILES for 2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]ethyl N-[(5,22-difluoro-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-nonaen-15-yl)methyl-methyl-oxo-λ6-sulfanylidene]carbamate is CS(=O)(Cc1cc2nc(c1)OCCCOc1cc(F)ccc1-c1cc(ncc1F)N2)=NC(=O)OCCNC(=O)CN1C(=O)C=CC1=O.

What is the InChIKey of 2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]ethyl N-[(5,22-difluoro-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-nonaen-15-yl)methyl-methyl-oxo-λ6-sulfanylidene]carbamate?

The InChIKey is RBZNGSILFKHCIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28F2N6O8S/c1-47(43,37-30(42)46-10-7-33-26(39)16-38-28(40)5-6-29(38)41)17-18-11-25-35-24-14-21(22(32)15-34-24)20-4-3-19(31)13-23(20)44-8-2-9-45-27(12-18)36-25/h3-6,11-15H,2,7-10,16-17H2,1H3,(H,33,39)(H,34,35,36).

What are the key properties of 2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]ethyl N-[(5,22-difluoro-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-nonaen-15-yl)methyl-methyl-oxo-λ6-sulfanylidene]carbamate?

2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]ethyl N-[(5,22-difluoro-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-nonaen-15-yl)methyl-methyl-oxo-λ6-sulfanylidene]carbamate has a molecular weight of 670.65 g/mol, XLogP of 3.10, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]ethyl N-[(5,22-difluoro-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-nonaen-15-yl)methyl-methyl-oxo-λ6-sulfanylidene]carbamate is sourced from PubChem (CID 129029702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).