tert-butyl N-[3-[2-chloro-4-[2-[[3-(3,3-dimethylcyclobutyl)-1,2-oxazol-5-yl]amino]-2-oxoethyl]phenyl]-4-cyano-1-propan-2-ylpyrazol-5-yl]carbamate

C29H35ClN6O4 — CID 167058831

About tert-butyl N-[3-[2-chloro-4-[2-[[3-(3,3-dimethylcyclobutyl)-1,2-oxazol-5-yl]amino]-2-oxoethyl]phenyl]-4-cyano-1-propan-2-ylpyrazol-5-yl]carbamate

tert-butyl N-[3-[2-chloro-4-[2-[[3-(3,3-dimethylcyclobutyl)-1,2-oxazol-5-yl]amino]-2-oxoethyl]phenyl]-4-cyano-1-propan-2-ylpyrazol-5-yl]carbamate (PubChem CID 167058831) has the molecular formula C29H35ClN6O4 and a molecular weight of 567.09 g/mol. Its IUPAC name is tert-butyl N-[3-[2-chloro-4-[2-[[3-(3,3-dimethylcyclobutyl)-1,2-oxazol-5-yl]amino]-2-oxoethyl]phenyl]-4-cyano-1-propan-2-ylpyrazol-5-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[3-[2-chloro-4-[2-[[3-(3,3-dimethylcyclobutyl)-1,2-oxazol-5-yl]amino]-2-oxoethyl]phenyl]-4-cyano-1-propan-2-ylpyrazol-5-yl]carbamate
• PubChem CID: 167058831
• Molecular Formula: C29H35ClN6O4
• Molecular Weight: 567.09 g/mol
• Exact Mass: 566.24
• IUPAC Name: tert-butyl N-[3-[2-chloro-4-[2-[[3-(3,3-dimethylcyclobutyl)-1,2-oxazol-5-yl]amino]-2-oxoethyl]phenyl]-4-cyano-1-propan-2-ylpyrazol-5-yl]carbamate
• SMILES: CC(C)n1nc(-c2ccc(CC(=O)Nc3cc(C4CC(C)(C)C4)no3)cc2Cl)c(C#N)c1NC(=O)OC(C)(C)C
• InChI: InChI=1S/C29H35ClN6O4/c1-16(2)36-26(33-27(38)39-28(3,4)5)20(15-31)25(34-36)19-9-8-17(10-21(19)30)11-23(37)32-24-12-22(35-40-24)18-13-29(6,7)14-18/h8-10,12,16,18H,11,13-14H2,1-7H3,(H,32,37)(H,33,38)
• InChIKey: RIWJVRLNYKEIFN-UHFFFAOYSA-N
• XLogP: 7.08
• TPSA: 135.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.09
LogP ≤ 5	7.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[2-chloro-4-[2-[[3-(3,3-dimethylcyclobutyl)-1,2-oxazol-5-yl]amino]-2-oxoethyl]phenyl]-4-cyano-1-propan-2-ylpyrazol-5-yl]carbamate?

The IUPAC name of tert-butyl N-[3-[2-chloro-4-[2-[[3-(3,3-dimethylcyclobutyl)-1,2-oxazol-5-yl]amino]-2-oxoethyl]phenyl]-4-cyano-1-propan-2-ylpyrazol-5-yl]carbamate (CID 167058831) is tert-butyl N-[3-[2-chloro-4-[2-[[3-(3,3-dimethylcyclobutyl)-1,2-oxazol-5-yl]amino]-2-oxoethyl]phenyl]-4-cyano-1-propan-2-ylpyrazol-5-yl]carbamate.

What is the SMILES notation for tert-butyl N-[3-[2-chloro-4-[2-[[3-(3,3-dimethylcyclobutyl)-1,2-oxazol-5-yl]amino]-2-oxoethyl]phenyl]-4-cyano-1-propan-2-ylpyrazol-5-yl]carbamate?

The canonical SMILES for tert-butyl N-[3-[2-chloro-4-[2-[[3-(3,3-dimethylcyclobutyl)-1,2-oxazol-5-yl]amino]-2-oxoethyl]phenyl]-4-cyano-1-propan-2-ylpyrazol-5-yl]carbamate is CC(C)n1nc(-c2ccc(CC(=O)Nc3cc(C4CC(C)(C)C4)no3)cc2Cl)c(C#N)c1NC(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl N-[3-[2-chloro-4-[2-[[3-(3,3-dimethylcyclobutyl)-1,2-oxazol-5-yl]amino]-2-oxoethyl]phenyl]-4-cyano-1-propan-2-ylpyrazol-5-yl]carbamate?

The InChIKey is RIWJVRLNYKEIFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35ClN6O4/c1-16(2)36-26(33-27(38)39-28(3,4)5)20(15-31)25(34-36)19-9-8-17(10-21(19)30)11-23(37)32-24-12-22(35-40-24)18-13-29(6,7)14-18/h8-10,12,16,18H,11,13-14H2,1-7H3,(H,32,37)(H,33,38).

What are the key properties of tert-butyl N-[3-[2-chloro-4-[2-[[3-(3,3-dimethylcyclobutyl)-1,2-oxazol-5-yl]amino]-2-oxoethyl]phenyl]-4-cyano-1-propan-2-ylpyrazol-5-yl]carbamate?

tert-butyl N-[3-[2-chloro-4-[2-[[3-(3,3-dimethylcyclobutyl)-1,2-oxazol-5-yl]amino]-2-oxoethyl]phenyl]-4-cyano-1-propan-2-ylpyrazol-5-yl]carbamate has a molecular weight of 567.09 g/mol, XLogP of 7.08, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[3-[2-chloro-4-[2-[[3-(3,3-dimethylcyclobutyl)-1,2-oxazol-5-yl]amino]-2-oxoethyl]phenyl]-4-cyano-1-propan-2-ylpyrazol-5-yl]carbamate is sourced from PubChem (CID 167058831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).