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

C29H36N6O4 — CID 167058874

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

tert-butyl N-[4-cyano-3-[4-[2-[[3-[(1-methylcyclobutyl)methyl]-1,2-oxazol-5-yl]amino]-2-oxoethyl]phenyl]-1-propan-2-ylpyrazol-5-yl]carbamate (PubChem CID 167058874) has the molecular formula C29H36N6O4 and a molecular weight of 532.65 g/mol. Its IUPAC name is tert-butyl N-[4-cyano-3-[4-[2-[[3-[(1-methylcyclobutyl)methyl]-1,2-oxazol-5-yl]amino]-2-oxoethyl]phenyl]-1-propan-2-ylpyrazol-5-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[4-cyano-3-[4-[2-[[3-[(1-methylcyclobutyl)methyl]-1,2-oxazol-5-yl]amino]-2-oxoethyl]phenyl]-1-propan-2-ylpyrazol-5-yl]carbamate
• PubChem CID: 167058874
• Molecular Formula: C29H36N6O4
• Molecular Weight: 532.65 g/mol
• Exact Mass: 532.28
• IUPAC Name: tert-butyl N-[4-cyano-3-[4-[2-[[3-[(1-methylcyclobutyl)methyl]-1,2-oxazol-5-yl]amino]-2-oxoethyl]phenyl]-1-propan-2-ylpyrazol-5-yl]carbamate
• SMILES: CC(C)n1nc(-c2ccc(CC(=O)Nc3cc(CC4(C)CCC4)no3)cc2)c(C#N)c1NC(=O)OC(C)(C)C
• InChI: InChI=1S/C29H36N6O4/c1-18(2)35-26(32-27(37)38-28(3,4)5)22(17-30)25(33-35)20-10-8-19(9-11-20)14-23(36)31-24-15-21(34-39-24)16-29(6)12-7-13-29/h8-11,15,18H,7,12-14,16H2,1-6H3,(H,31,36)(H,32,37)
• InChIKey: RDFRDVFIUDAYMQ-UHFFFAOYSA-N
• XLogP: 6.25
• TPSA: 135.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.65
LogP ≤ 5	6.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of tert-butyl N-[4-cyano-3-[4-[2-[[3-[(1-methylcyclobutyl)methyl]-1,2-oxazol-5-yl]amino]-2-oxoethyl]phenyl]-1-propan-2-ylpyrazol-5-yl]carbamate (CID 167058874) is tert-butyl N-[4-cyano-3-[4-[2-[[3-[(1-methylcyclobutyl)methyl]-1,2-oxazol-5-yl]amino]-2-oxoethyl]phenyl]-1-propan-2-ylpyrazol-5-yl]carbamate.

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

The canonical SMILES for tert-butyl N-[4-cyano-3-[4-[2-[[3-[(1-methylcyclobutyl)methyl]-1,2-oxazol-5-yl]amino]-2-oxoethyl]phenyl]-1-propan-2-ylpyrazol-5-yl]carbamate is CC(C)n1nc(-c2ccc(CC(=O)Nc3cc(CC4(C)CCC4)no3)cc2)c(C#N)c1NC(=O)OC(C)(C)C.

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

The InChIKey is RDFRDVFIUDAYMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N6O4/c1-18(2)35-26(32-27(37)38-28(3,4)5)22(17-30)25(33-35)20-10-8-19(9-11-20)14-23(36)31-24-15-21(34-39-24)16-29(6)12-7-13-29/h8-11,15,18H,7,12-14,16H2,1-6H3,(H,31,36)(H,32,37).

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

tert-butyl N-[4-cyano-3-[4-[2-[[3-[(1-methylcyclobutyl)methyl]-1,2-oxazol-5-yl]amino]-2-oxoethyl]phenyl]-1-propan-2-ylpyrazol-5-yl]carbamate has a molecular weight of 532.65 g/mol, XLogP of 6.25, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[4-cyano-3-[4-[2-[[3-[(1-methylcyclobutyl)methyl]-1,2-oxazol-5-yl]amino]-2-oxoethyl]phenyl]-1-propan-2-ylpyrazol-5-yl]carbamate is sourced from PubChem (CID 167058874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).