tert-butyl N-[(2R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-1-[[1-phenyl-5-(3-propylphenyl)pyrazol-3-yl]amino]propan-2-yl]carbamate

C31H41N5O5 — CID 71287849

About tert-butyl N-[(2R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-1-[[1-phenyl-5-(3-propylphenyl)pyrazol-3-yl]amino]propan-2-yl]carbamate

tert-butyl N-[(2R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-1-[[1-phenyl-5-(3-propylphenyl)pyrazol-3-yl]amino]propan-2-yl]carbamate (PubChem CID 71287849) has the molecular formula C31H41N5O5 and a molecular weight of 563.70 g/mol. Its IUPAC name is tert-butyl N-[(2R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-1-[[1-phenyl-5-(3-propylphenyl)pyrazol-3-yl]amino]propan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-1-[[1-phenyl-5-(3-propylphenyl)pyrazol-3-yl]amino]propan-2-yl]carbamate
• PubChem CID: 71287849
• Molecular Formula: C31H41N5O5
• Molecular Weight: 563.70 g/mol
• Exact Mass: 563.31
• IUPAC Name: tert-butyl N-[(2R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-1-[[1-phenyl-5-(3-propylphenyl)pyrazol-3-yl]amino]propan-2-yl]carbamate
• SMILES: CCCc1cccc(-c2cc(NC(=O)[C@@H](CNC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)nn2-c2ccccc2)c1
• InChI: InChI=1S/C31H41N5O5/c1-8-13-21-14-12-15-22(18-21)25-19-26(35-36(25)23-16-10-9-11-17-23)34-27(37)24(33-29(39)41-31(5,6)7)20-32-28(38)40-30(2,3)4/h9-12,14-19,24H,8,13,20H2,1-7H3,(H,32,38)(H,33,39)(H,34,35,37)/t24-/m1/s1
• InChIKey: POPCCYLMBHKNFR-XMMPIXPASA-N
• XLogP: 5.85
• TPSA: 123.58 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.70
LogP ≤ 5	5.85
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-1-[[1-phenyl-5-(3-propylphenyl)pyrazol-3-yl]amino]propan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[(2R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-1-[[1-phenyl-5-(3-propylphenyl)pyrazol-3-yl]amino]propan-2-yl]carbamate (CID 71287849) is tert-butyl N-[(2R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-1-[[1-phenyl-5-(3-propylphenyl)pyrazol-3-yl]amino]propan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(2R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-1-[[1-phenyl-5-(3-propylphenyl)pyrazol-3-yl]amino]propan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[(2R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-1-[[1-phenyl-5-(3-propylphenyl)pyrazol-3-yl]amino]propan-2-yl]carbamate is CCCc1cccc(-c2cc(NC(=O)[C@@H](CNC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)nn2-c2ccccc2)c1.

What is the InChIKey of tert-butyl N-[(2R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-1-[[1-phenyl-5-(3-propylphenyl)pyrazol-3-yl]amino]propan-2-yl]carbamate?

The InChIKey is POPCCYLMBHKNFR-XMMPIXPASA-N. The full InChI is InChI=1S/C31H41N5O5/c1-8-13-21-14-12-15-22(18-21)25-19-26(35-36(25)23-16-10-9-11-17-23)34-27(37)24(33-29(39)41-31(5,6)7)20-32-28(38)40-30(2,3)4/h9-12,14-19,24H,8,13,20H2,1-7H3,(H,32,38)(H,33,39)(H,34,35,37)/t24-/m1/s1.

What are the key properties of tert-butyl N-[(2R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-1-[[1-phenyl-5-(3-propylphenyl)pyrazol-3-yl]amino]propan-2-yl]carbamate?

tert-butyl N-[(2R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-1-[[1-phenyl-5-(3-propylphenyl)pyrazol-3-yl]amino]propan-2-yl]carbamate has a molecular weight of 563.70 g/mol, XLogP of 5.85, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-1-[[1-phenyl-5-(3-propylphenyl)pyrazol-3-yl]amino]propan-2-yl]carbamate is sourced from PubChem (CID 71287849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).