tert-butyl N-[[4-chloro-2-[[[2-[1-[2-(5-chloro-2-methyl-1,3-oxazol-4-yl)ethyl]-4-methoxy-2-oxo-3-pyridinyl]acetyl]amino]methyl]phenyl]methyl]carbamate

C27H32Cl2N4O6 — CID 142690457

About tert-butyl N-[[4-chloro-2-[[[2-[1-[2-(5-chloro-2-methyl-1,3-oxazol-4-yl)ethyl]-4-methoxy-2-oxo-3-pyridinyl]acetyl]amino]methyl]phenyl]methyl]carbamate

tert-butyl N-[[4-chloro-2-[[[2-[1-[2-(5-chloro-2-methyl-1,3-oxazol-4-yl)ethyl]-4-methoxy-2-oxo-3-pyridinyl]acetyl]amino]methyl]phenyl]methyl]carbamate (PubChem CID 142690457) has the molecular formula C27H32Cl2N4O6 and a molecular weight of 579.48 g/mol. Its IUPAC name is tert-butyl N-[[4-chloro-2-[[[2-[1-[2-(5-chloro-2-methyl-1,3-oxazol-4-yl)ethyl]-4-methoxy-2-oxo-3-pyridinyl]acetyl]amino]methyl]phenyl]methyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[[4-chloro-2-[[[2-[1-[2-(5-chloro-2-methyl-1,3-oxazol-4-yl)ethyl]-4-methoxy-2-oxo-3-pyridinyl]acetyl]amino]methyl]phenyl]methyl]carbamate
• PubChem CID: 142690457
• Molecular Formula: C27H32Cl2N4O6
• Molecular Weight: 579.48 g/mol
• Exact Mass: 578.17
• IUPAC Name: tert-butyl N-[[4-chloro-2-[[[2-[1-[2-(5-chloro-2-methyl-1,3-oxazol-4-yl)ethyl]-4-methoxy-2-oxo-3-pyridinyl]acetyl]amino]methyl]phenyl]methyl]carbamate
• SMILES: COc1ccn(CCc2nc(C)oc2Cl)c(=O)c1CC(=O)NCc1cc(Cl)ccc1CNC(=O)OC(C)(C)C
• InChI: InChI=1S/C27H32Cl2N4O6/c1-16-32-21(24(29)38-16)8-10-33-11-9-22(37-5)20(25(33)35)13-23(34)30-15-18-12-19(28)7-6-17(18)14-31-26(36)39-27(2,3)4/h6-7,9,11-12H,8,10,13-15H2,1-5H3,(H,30,34)(H,31,36)
• InChIKey: HBHIIRFQYRMLLL-UHFFFAOYSA-N
• XLogP: 4.59
• TPSA: 124.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	579.48
LogP ≤ 5	4.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of tert-butyl N-[[4-chloro-2-[[[2-[1-[2-(5-chloro-2-methyl-1,3-oxazol-4-yl)ethyl]-4-methoxy-2-oxo-3-pyridinyl]acetyl]amino]methyl]phenyl]methyl]carbamate (CID 142690457) is tert-butyl N-[[4-chloro-2-[[[2-[1-[2-(5-chloro-2-methyl-1,3-oxazol-4-yl)ethyl]-4-methoxy-2-oxo-3-pyridinyl]acetyl]amino]methyl]phenyl]methyl]carbamate.

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

The canonical SMILES for tert-butyl N-[[4-chloro-2-[[[2-[1-[2-(5-chloro-2-methyl-1,3-oxazol-4-yl)ethyl]-4-methoxy-2-oxo-3-pyridinyl]acetyl]amino]methyl]phenyl]methyl]carbamate is COc1ccn(CCc2nc(C)oc2Cl)c(=O)c1CC(=O)NCc1cc(Cl)ccc1CNC(=O)OC(C)(C)C.

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

The InChIKey is HBHIIRFQYRMLLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32Cl2N4O6/c1-16-32-21(24(29)38-16)8-10-33-11-9-22(37-5)20(25(33)35)13-23(34)30-15-18-12-19(28)7-6-17(18)14-31-26(36)39-27(2,3)4/h6-7,9,11-12H,8,10,13-15H2,1-5H3,(H,30,34)(H,31,36).

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

tert-butyl N-[[4-chloro-2-[[[2-[1-[2-(5-chloro-2-methyl-1,3-oxazol-4-yl)ethyl]-4-methoxy-2-oxo-3-pyridinyl]acetyl]amino]methyl]phenyl]methyl]carbamate has a molecular weight of 579.48 g/mol, XLogP of 4.59, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[[4-chloro-2-[[[2-[1-[2-(5-chloro-2-methyl-1,3-oxazol-4-yl)ethyl]-4-methoxy-2-oxo-3-pyridinyl]acetyl]amino]methyl]phenyl]methyl]carbamate is sourced from PubChem (CID 142690457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).