tert-butyl N-[[4-chloro-2-[[[2-[5-chloro-2-[[2,2-difluoro-2-(1-oxidopyridin-1-ium-2-yl)ethyl]amino]-3-fluoro-4-pyridinyl]acetyl]amino]methyl]phenyl]methyl]carbamate

C27H28Cl2F3N5O4 — CID 23000618

About tert-butyl N-[[4-chloro-2-[[[2-[5-chloro-2-[[2,2-difluoro-2-(1-oxidopyridin-1-ium-2-yl)ethyl]amino]-3-fluoro-4-pyridinyl]acetyl]amino]methyl]phenyl]methyl]carbamate

tert-butyl N-[[4-chloro-2-[[[2-[5-chloro-2-[[2,2-difluoro-2-(1-oxidopyridin-1-ium-2-yl)ethyl]amino]-3-fluoro-4-pyridinyl]acetyl]amino]methyl]phenyl]methyl]carbamate (PubChem CID 23000618) has the molecular formula C27H28Cl2F3N5O4 and a molecular weight of 614.45 g/mol. Its IUPAC name is tert-butyl N-[[4-chloro-2-[[[2-[5-chloro-2-[[2,2-difluoro-2-(1-oxidopyridin-1-ium-2-yl)ethyl]amino]-3-fluoro-4-pyridinyl]acetyl]amino]methyl]phenyl]methyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[[4-chloro-2-[[[2-[5-chloro-2-[[2,2-difluoro-2-(1-oxidopyridin-1-ium-2-yl)ethyl]amino]-3-fluoro-4-pyridinyl]acetyl]amino]methyl]phenyl]methyl]carbamate
• PubChem CID: 23000618
• Molecular Formula: C27H28Cl2F3N5O4
• Molecular Weight: 614.45 g/mol
• Exact Mass: 613.15
• IUPAC Name: tert-butyl N-[[4-chloro-2-[[[2-[5-chloro-2-[[2,2-difluoro-2-(1-oxidopyridin-1-ium-2-yl)ethyl]amino]-3-fluoro-4-pyridinyl]acetyl]amino]methyl]phenyl]methyl]carbamate
• SMILES: CC(C)(C)OC(=O)NCc1ccc(Cl)cc1CNC(=O)Cc1c(Cl)cnc(NCC(F)(F)c2cccc[n+]2[O-])c1F
• InChI: InChI=1S/C27H28Cl2F3N5O4/c1-26(2,3)41-25(39)35-12-16-7-8-18(28)10-17(16)13-33-22(38)11-19-20(29)14-34-24(23(19)30)36-15-27(31,32)21-6-4-5-9-37(21)40/h4-10,14H,11-13,15H2,1-3H3,(H,33,38)(H,34,36)(H,35,39)
• InChIKey: JEDGRGAJOJBRDP-UHFFFAOYSA-N
• XLogP: 5.25
• TPSA: 119.29 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	614.45
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[4-chloro-2-[[[2-[5-chloro-2-[[2,2-difluoro-2-(1-oxidopyridin-1-ium-2-yl)ethyl]amino]-3-fluoro-4-pyridinyl]acetyl]amino]methyl]phenyl]methyl]carbamate?

The IUPAC name of tert-butyl N-[[4-chloro-2-[[[2-[5-chloro-2-[[2,2-difluoro-2-(1-oxidopyridin-1-ium-2-yl)ethyl]amino]-3-fluoro-4-pyridinyl]acetyl]amino]methyl]phenyl]methyl]carbamate (CID 23000618) is tert-butyl N-[[4-chloro-2-[[[2-[5-chloro-2-[[2,2-difluoro-2-(1-oxidopyridin-1-ium-2-yl)ethyl]amino]-3-fluoro-4-pyridinyl]acetyl]amino]methyl]phenyl]methyl]carbamate.

What is the SMILES notation for tert-butyl N-[[4-chloro-2-[[[2-[5-chloro-2-[[2,2-difluoro-2-(1-oxidopyridin-1-ium-2-yl)ethyl]amino]-3-fluoro-4-pyridinyl]acetyl]amino]methyl]phenyl]methyl]carbamate?

The canonical SMILES for tert-butyl N-[[4-chloro-2-[[[2-[5-chloro-2-[[2,2-difluoro-2-(1-oxidopyridin-1-ium-2-yl)ethyl]amino]-3-fluoro-4-pyridinyl]acetyl]amino]methyl]phenyl]methyl]carbamate is CC(C)(C)OC(=O)NCc1ccc(Cl)cc1CNC(=O)Cc1c(Cl)cnc(NCC(F)(F)c2cccc[n+]2[O-])c1F.

What is the InChIKey of tert-butyl N-[[4-chloro-2-[[[2-[5-chloro-2-[[2,2-difluoro-2-(1-oxidopyridin-1-ium-2-yl)ethyl]amino]-3-fluoro-4-pyridinyl]acetyl]amino]methyl]phenyl]methyl]carbamate?

The InChIKey is JEDGRGAJOJBRDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28Cl2F3N5O4/c1-26(2,3)41-25(39)35-12-16-7-8-18(28)10-17(16)13-33-22(38)11-19-20(29)14-34-24(23(19)30)36-15-27(31,32)21-6-4-5-9-37(21)40/h4-10,14H,11-13,15H2,1-3H3,(H,33,38)(H,34,36)(H,35,39).

What are the key properties of tert-butyl N-[[4-chloro-2-[[[2-[5-chloro-2-[[2,2-difluoro-2-(1-oxidopyridin-1-ium-2-yl)ethyl]amino]-3-fluoro-4-pyridinyl]acetyl]amino]methyl]phenyl]methyl]carbamate?

tert-butyl N-[[4-chloro-2-[[[2-[5-chloro-2-[[2,2-difluoro-2-(1-oxidopyridin-1-ium-2-yl)ethyl]amino]-3-fluoro-4-pyridinyl]acetyl]amino]methyl]phenyl]methyl]carbamate has a molecular weight of 614.45 g/mol, XLogP of 5.25, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[[4-chloro-2-[[[2-[5-chloro-2-[[2,2-difluoro-2-(1-oxidopyridin-1-ium-2-yl)ethyl]amino]-3-fluoro-4-pyridinyl]acetyl]amino]methyl]phenyl]methyl]carbamate is sourced from PubChem (CID 23000618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).