[(1S)-3-[3-[[2-(3-methyl-2-oxo-1,3-benzoxazol-7-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(1-bicyclo[1.1.0]butanyl)carbamate

C23H25N5O5 — CID 167144053

About [(1S)-3-[3-[[2-(3-methyl-2-oxo-1,3-benzoxazol-7-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(1-bicyclo[1.1.0]butanyl)carbamate

[(1S)-3-[3-[[2-(3-methyl-2-oxo-1,3-benzoxazol-7-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(1-bicyclo[1.1.0]butanyl)carbamate (PubChem CID 167144053) has the molecular formula C23H25N5O5 and a molecular weight of 451.48 g/mol. Its IUPAC name is [(1S)-3-[3-[[2-(3-methyl-2-oxo-1,3-benzoxazol-7-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(1-bicyclo[1.1.0]butanyl)carbamate.

Molecular Properties

• Compound Name: [(1S)-3-[3-[[2-(3-methyl-2-oxo-1,3-benzoxazol-7-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(1-bicyclo[1.1.0]butanyl)carbamate
• PubChem CID: 167144053
• Molecular Formula: C23H25N5O5
• Molecular Weight: 451.48 g/mol
• Exact Mass: 451.19
• IUPAC Name: [(1S)-3-[3-[[2-(3-methyl-2-oxo-1,3-benzoxazol-7-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(1-bicyclo[1.1.0]butanyl)carbamate
• SMILES: Cn1c(=O)oc2c(CC(=O)Nc3cc(C4CC[C@H](OC(=O)NC56CC5C6)C4)[nH]n3)cccc21
• InChI: InChI=1S/C23H25N5O5/c1-28-17-4-2-3-13(20(17)33-22(28)31)8-19(29)24-18-9-16(26-27-18)12-5-6-15(7-12)32-21(30)25-23-10-14(23)11-23/h2-4,9,12,14-15H,5-8,10-11H2,1H3,(H,25,30)(H2,24,26,27,29)/t12?,14?,15-,23?/m0/s1
• InChIKey: JXEGIKQAAXWORR-GRTVBPIDSA-N
• XLogP: 2.56
• TPSA: 131.25 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	451.48
LogP ≤ 5	2.56
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [(1S)-3-[3-[[2-(3-methyl-2-oxo-1,3-benzoxazol-7-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(1-bicyclo[1.1.0]butanyl)carbamate?

The IUPAC name of [(1S)-3-[3-[[2-(3-methyl-2-oxo-1,3-benzoxazol-7-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(1-bicyclo[1.1.0]butanyl)carbamate (CID 167144053) is [(1S)-3-[3-[[2-(3-methyl-2-oxo-1,3-benzoxazol-7-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(1-bicyclo[1.1.0]butanyl)carbamate.

What is the SMILES notation for [(1S)-3-[3-[[2-(3-methyl-2-oxo-1,3-benzoxazol-7-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(1-bicyclo[1.1.0]butanyl)carbamate?

The canonical SMILES for [(1S)-3-[3-[[2-(3-methyl-2-oxo-1,3-benzoxazol-7-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(1-bicyclo[1.1.0]butanyl)carbamate is Cn1c(=O)oc2c(CC(=O)Nc3cc(C4CC[C@H](OC(=O)NC56CC5C6)C4)[nH]n3)cccc21.

What is the InChIKey of [(1S)-3-[3-[[2-(3-methyl-2-oxo-1,3-benzoxazol-7-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(1-bicyclo[1.1.0]butanyl)carbamate?

The InChIKey is JXEGIKQAAXWORR-GRTVBPIDSA-N. The full InChI is InChI=1S/C23H25N5O5/c1-28-17-4-2-3-13(20(17)33-22(28)31)8-19(29)24-18-9-16(26-27-18)12-5-6-15(7-12)32-21(30)25-23-10-14(23)11-23/h2-4,9,12,14-15H,5-8,10-11H2,1H3,(H,25,30)(H2,24,26,27,29)/t12?,14?,15-,23?/m0/s1.

What are the key properties of [(1S)-3-[3-[[2-(3-methyl-2-oxo-1,3-benzoxazol-7-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(1-bicyclo[1.1.0]butanyl)carbamate?

[(1S)-3-[3-[[2-(3-methyl-2-oxo-1,3-benzoxazol-7-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(1-bicyclo[1.1.0]butanyl)carbamate has a molecular weight of 451.48 g/mol, XLogP of 2.56, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S)-3-[3-[[2-(3-methyl-2-oxo-1,3-benzoxazol-7-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(1-bicyclo[1.1.0]butanyl)carbamate is sourced from PubChem (CID 167144053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).