1-cyanobutan-2-yl N-[(1R)-1-[3-[[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]carbamoylamino]phenyl]ethyl]carbamate

C25H27N5O5 — CID 59925038

About 1-cyanobutan-2-yl N-[(1R)-1-[3-[[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]carbamoylamino]phenyl]ethyl]carbamate

1-cyanobutan-2-yl N-[(1R)-1-[3-[[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]carbamoylamino]phenyl]ethyl]carbamate (PubChem CID 59925038) has the molecular formula C25H27N5O5 and a molecular weight of 477.52 g/mol. Its IUPAC name is 1-cyanobutan-2-yl N-[(1R)-1-[3-[[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]carbamoylamino]phenyl]ethyl]carbamate.

Molecular Properties

• Compound Name: 1-cyanobutan-2-yl N-[(1R)-1-[3-[[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]carbamoylamino]phenyl]ethyl]carbamate
• PubChem CID: 59925038
• Molecular Formula: C25H27N5O5
• Molecular Weight: 477.52 g/mol
• Exact Mass: 477.20
• IUPAC Name: 1-cyanobutan-2-yl N-[(1R)-1-[3-[[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]carbamoylamino]phenyl]ethyl]carbamate
• SMILES: CCC(CC#N)OC(=O)N[C@H](C)c1cccc(NC(=O)Nc2ccc(-c3cnco3)c(OC)c2)c1
• InChI: InChI=1S/C25H27N5O5/c1-4-20(10-11-26)35-25(32)28-16(2)17-6-5-7-18(12-17)29-24(31)30-19-8-9-21(22(13-19)33-3)23-14-27-15-34-23/h5-9,12-16,20H,4,10H2,1-3H3,(H,28,32)(H2,29,30,31)/t16-,20?/m1/s1
• InChIKey: GYCPCOJTCINIFZ-QRIPLOBPSA-N
• XLogP: 5.47
• TPSA: 138.51 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	477.52
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-cyanobutan-2-yl N-[(1R)-1-[3-[[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]carbamoylamino]phenyl]ethyl]carbamate?

The IUPAC name of 1-cyanobutan-2-yl N-[(1R)-1-[3-[[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]carbamoylamino]phenyl]ethyl]carbamate (CID 59925038) is 1-cyanobutan-2-yl N-[(1R)-1-[3-[[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]carbamoylamino]phenyl]ethyl]carbamate.

What is the SMILES notation for 1-cyanobutan-2-yl N-[(1R)-1-[3-[[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]carbamoylamino]phenyl]ethyl]carbamate?

The canonical SMILES for 1-cyanobutan-2-yl N-[(1R)-1-[3-[[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]carbamoylamino]phenyl]ethyl]carbamate is CCC(CC#N)OC(=O)N[C@H](C)c1cccc(NC(=O)Nc2ccc(-c3cnco3)c(OC)c2)c1.

What is the InChIKey of 1-cyanobutan-2-yl N-[(1R)-1-[3-[[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]carbamoylamino]phenyl]ethyl]carbamate?

The InChIKey is GYCPCOJTCINIFZ-QRIPLOBPSA-N. The full InChI is InChI=1S/C25H27N5O5/c1-4-20(10-11-26)35-25(32)28-16(2)17-6-5-7-18(12-17)29-24(31)30-19-8-9-21(22(13-19)33-3)23-14-27-15-34-23/h5-9,12-16,20H,4,10H2,1-3H3,(H,28,32)(H2,29,30,31)/t16-,20?/m1/s1.

What are the key properties of 1-cyanobutan-2-yl N-[(1R)-1-[3-[[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]carbamoylamino]phenyl]ethyl]carbamate?

1-cyanobutan-2-yl N-[(1R)-1-[3-[[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]carbamoylamino]phenyl]ethyl]carbamate has a molecular weight of 477.52 g/mol, XLogP of 5.47, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-cyanobutan-2-yl N-[(1R)-1-[3-[[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]carbamoylamino]phenyl]ethyl]carbamate is sourced from PubChem (CID 59925038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).