tert-butyl N-[(1S,2R)-1-[3-[(2S,4E)-4-methoxyimino-1-(4-phenylbenzoyl)pyrrolidin-2-yl]-1,2,4-oxadiazol-5-yl]-2-[(2-methylpropan-2-yl)oxy]propyl]carbamate

C32H41N5O6 — CID 10167419

IUPACtert-butyl N-[(1S,2R)-1-[3-[(2S,4E)-4-methoxyimino-1-(4-phenylbenzoyl)pyrrolidin-2-yl]-1,2,4-oxadiazol-5-yl]-2-[(2-methylpropan-2-yl)oxy]propyl]carbamate
SMILESCO/N=C1\C[C@@H](c2noc([C@@H](NC(=O)OC(C)(C)C)[C@@H](C)OC(C)(C)C)n2)N(C(=O)c2ccc(-c3ccccc3)cc2)C1
InChIInChI=1S/C32H41N5O6/c1-20(41-31(2,3)4)26(33-30(39)42-32(5,6)7)28-34-27(36-43-28)25-18-24(35-40-8)19-37(25)29(38)23-16-14-22(15-17-23)21-12-10-9-11-13-21/h9-17,20,25-26H,18-19H2,1-8H3,(H,33,39)/b35-24+/t20-,25+,26+/m1/s1
InChIKeyHBAOPHMCAGUXIA-NUYPFNRHSA-N
MW591.71 g/mol
LogP6.10
Rot. Bonds8

About tert-butyl N-[(1S,2R)-1-[3-[(2S,4E)-4-methoxyimino-1-(4-phenylbenzoyl)pyrrolidin-2-yl]-1,2,4-oxadiazol-5-yl]-2-[(2-methylpropan-2-yl)oxy]propyl]carbamate

tert-butyl N-[(1S,2R)-1-[3-[(2S,4E)-4-methoxyimino-1-(4-phenylbenzoyl)pyrrolidin-2-yl]-1,2,4-oxadiazol-5-yl]-2-[(2-methylpropan-2-yl)oxy]propyl]carbamate (PubChem CID 10167419) has the molecular formula C32H41N5O6 and a molecular weight of 591.71 g/mol. Its IUPAC name is tert-butyl N-[(1S,2R)-1-[3-[(2S,4E)-4-methoxyimino-1-(4-phenylbenzoyl)pyrrolidin-2-yl]-1,2,4-oxadiazol-5-yl]-2-[(2-methylpropan-2-yl)oxy]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S,2R)-1-[3-[(2S,4E)-4-methoxyimino-1-(4-phenylbenzoyl)pyrrolidin-2-yl]-1,2,4-oxadiazol-5-yl]-2-[(2-methylpropan-2-yl)oxy]propyl]carbamate
PubChem CID10167419
Molecular FormulaC32H41N5O6
Molecular Weight591.71 g/mol
Exact Mass591.31
IUPAC Nametert-butyl N-[(1S,2R)-1-[3-[(2S,4E)-4-methoxyimino-1-(4-phenylbenzoyl)pyrrolidin-2-yl]-1,2,4-oxadiazol-5-yl]-2-[(2-methylpropan-2-yl)oxy]propyl]carbamate
SMILESCO/N=C1\C[C@@H](c2noc([C@@H](NC(=O)OC(C)(C)C)[C@@H](C)OC(C)(C)C)n2)N(C(=O)c2ccc(-c3ccccc3)cc2)C1
InChIInChI=1S/C32H41N5O6/c1-20(41-31(2,3)4)26(33-30(39)42-32(5,6)7)28-34-27(36-43-28)25-18-24(35-40-8)19-37(25)29(38)23-16-14-22(15-17-23)21-12-10-9-11-13-21/h9-17,20,25-26H,18-19H2,1-8H3,(H,33,39)/b35-24+/t20-,25+,26+/m1/s1
InChIKeyHBAOPHMCAGUXIA-NUYPFNRHSA-N
XLogP6.10
TPSA128.38 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.71
LogP ≤ 56.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze tert-butyl N-[(1S,2R)-1-[3-[(2S,4E)-4-methoxyimino-1-(4-phenylbenzoyl)pyrrolidin-2-yl]-1,2,4-oxadiazol-5-yl]-2-[(2-methylpropan-2-yl)oxy]propyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S,2R)-1-[3-[(2S,4E)-4-methoxyimino-1-(4-phenylbenzoyl)pyrrolidin-2-yl]-1,2,4-oxadiazol-5-yl]-2-[(2-methylpropan-2-yl)oxy]propyl]carbamate?
The IUPAC name of tert-butyl N-[(1S,2R)-1-[3-[(2S,4E)-4-methoxyimino-1-(4-phenylbenzoyl)pyrrolidin-2-yl]-1,2,4-oxadiazol-5-yl]-2-[(2-methylpropan-2-yl)oxy]propyl]carbamate (CID 10167419) is tert-butyl N-[(1S,2R)-1-[3-[(2S,4E)-4-methoxyimino-1-(4-phenylbenzoyl)pyrrolidin-2-yl]-1,2,4-oxadiazol-5-yl]-2-[(2-methylpropan-2-yl)oxy]propyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S,2R)-1-[3-[(2S,4E)-4-methoxyimino-1-(4-phenylbenzoyl)pyrrolidin-2-yl]-1,2,4-oxadiazol-5-yl]-2-[(2-methylpropan-2-yl)oxy]propyl]carbamate?
The canonical SMILES for tert-butyl N-[(1S,2R)-1-[3-[(2S,4E)-4-methoxyimino-1-(4-phenylbenzoyl)pyrrolidin-2-yl]-1,2,4-oxadiazol-5-yl]-2-[(2-methylpropan-2-yl)oxy]propyl]carbamate is CO/N=C1\C[C@@H](c2noc([C@@H](NC(=O)OC(C)(C)C)[C@@H](C)OC(C)(C)C)n2)N(C(=O)c2ccc(-c3ccccc3)cc2)C1.
What is the InChIKey of tert-butyl N-[(1S,2R)-1-[3-[(2S,4E)-4-methoxyimino-1-(4-phenylbenzoyl)pyrrolidin-2-yl]-1,2,4-oxadiazol-5-yl]-2-[(2-methylpropan-2-yl)oxy]propyl]carbamate?
The InChIKey is HBAOPHMCAGUXIA-NUYPFNRHSA-N. The full InChI is InChI=1S/C32H41N5O6/c1-20(41-31(2,3)4)26(33-30(39)42-32(5,6)7)28-34-27(36-43-28)25-18-24(35-40-8)19-37(25)29(38)23-16-14-22(15-17-23)21-12-10-9-11-13-21/h9-17,20,25-26H,18-19H2,1-8H3,(H,33,39)/b35-24+/t20-,25+,26+/m1/s1.
What are the key properties of tert-butyl N-[(1S,2R)-1-[3-[(2S,4E)-4-methoxyimino-1-(4-phenylbenzoyl)pyrrolidin-2-yl]-1,2,4-oxadiazol-5-yl]-2-[(2-methylpropan-2-yl)oxy]propyl]carbamate?
tert-butyl N-[(1S,2R)-1-[3-[(2S,4E)-4-methoxyimino-1-(4-phenylbenzoyl)pyrrolidin-2-yl]-1,2,4-oxadiazol-5-yl]-2-[(2-methylpropan-2-yl)oxy]propyl]carbamate has a molecular weight of 591.71 g/mol, XLogP of 6.10, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S,2R)-1-[3-[(2S,4E)-4-methoxyimino-1-(4-phenylbenzoyl)pyrrolidin-2-yl]-1,2,4-oxadiazol-5-yl]-2-[(2-methylpropan-2-yl)oxy]propyl]carbamate is sourced from PubChem (CID 10167419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).