[(2S)-3-cyclohexyl-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] N-[(1S)-2-(1,3-benzoxazol-2-yl)cyclopropyl]-N-(2-oxoethyl)carbamate

C26H33N3O5 — CID 89249631

IUPAC[(2S)-3-cyclohexyl-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] N-[(1S)-2-(1,3-benzoxazol-2-yl)cyclopropyl]-N-(2-oxoethyl)carbamate
SMILESO=CCN(C(=O)O[C@@H](CC1CCCCC1)C(=O)N1CCCC1)[C@H]1CC1c1nc2ccccc2o1
InChIInChI=1S/C26H33N3O5/c30-15-14-29(21-17-19(21)24-27-20-10-4-5-11-22(20)33-24)26(32)34-23(16-18-8-2-1-3-9-18)25(31)28-12-6-7-13-28/h4-5,10-11,15,18-19,21,23H,1-3,6-9,12-14,16-17H2/t19?,21-,23-/m0/s1
InChIKeyLWBSBBIFUZSXGX-FLJXZVEISA-N
MW467.57 g/mol
LogP4.28
Rot. Bonds8

About [(2S)-3-cyclohexyl-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] N-[(1S)-2-(1,3-benzoxazol-2-yl)cyclopropyl]-N-(2-oxoethyl)carbamate

[(2S)-3-cyclohexyl-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] N-[(1S)-2-(1,3-benzoxazol-2-yl)cyclopropyl]-N-(2-oxoethyl)carbamate (PubChem CID 89249631) has the molecular formula C26H33N3O5 and a molecular weight of 467.57 g/mol. Its IUPAC name is [(2S)-3-cyclohexyl-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] N-[(1S)-2-(1,3-benzoxazol-2-yl)cyclopropyl]-N-(2-oxoethyl)carbamate.

Molecular Properties

Compound Name[(2S)-3-cyclohexyl-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] N-[(1S)-2-(1,3-benzoxazol-2-yl)cyclopropyl]-N-(2-oxoethyl)carbamate
PubChem CID89249631
Molecular FormulaC26H33N3O5
Molecular Weight467.57 g/mol
Exact Mass467.24
IUPAC Name[(2S)-3-cyclohexyl-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] N-[(1S)-2-(1,3-benzoxazol-2-yl)cyclopropyl]-N-(2-oxoethyl)carbamate
SMILESO=CCN(C(=O)O[C@@H](CC1CCCCC1)C(=O)N1CCCC1)[C@H]1CC1c1nc2ccccc2o1
InChIInChI=1S/C26H33N3O5/c30-15-14-29(21-17-19(21)24-27-20-10-4-5-11-22(20)33-24)26(32)34-23(16-18-8-2-1-3-9-18)25(31)28-12-6-7-13-28/h4-5,10-11,15,18-19,21,23H,1-3,6-9,12-14,16-17H2/t19?,21-,23-/m0/s1
InChIKeyLWBSBBIFUZSXGX-FLJXZVEISA-N
XLogP4.28
TPSA92.95 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.57
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2S)-3-cyclohexyl-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] N-[(1S)-2-(1,3-benzoxazol-2-yl)cyclopropyl]-N-(2-oxoethyl)carbamate?
The IUPAC name of [(2S)-3-cyclohexyl-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] N-[(1S)-2-(1,3-benzoxazol-2-yl)cyclopropyl]-N-(2-oxoethyl)carbamate (CID 89249631) is [(2S)-3-cyclohexyl-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] N-[(1S)-2-(1,3-benzoxazol-2-yl)cyclopropyl]-N-(2-oxoethyl)carbamate.
What is the SMILES notation for [(2S)-3-cyclohexyl-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] N-[(1S)-2-(1,3-benzoxazol-2-yl)cyclopropyl]-N-(2-oxoethyl)carbamate?
The canonical SMILES for [(2S)-3-cyclohexyl-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] N-[(1S)-2-(1,3-benzoxazol-2-yl)cyclopropyl]-N-(2-oxoethyl)carbamate is O=CCN(C(=O)O[C@@H](CC1CCCCC1)C(=O)N1CCCC1)[C@H]1CC1c1nc2ccccc2o1.
What is the InChIKey of [(2S)-3-cyclohexyl-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] N-[(1S)-2-(1,3-benzoxazol-2-yl)cyclopropyl]-N-(2-oxoethyl)carbamate?
The InChIKey is LWBSBBIFUZSXGX-FLJXZVEISA-N. The full InChI is InChI=1S/C26H33N3O5/c30-15-14-29(21-17-19(21)24-27-20-10-4-5-11-22(20)33-24)26(32)34-23(16-18-8-2-1-3-9-18)25(31)28-12-6-7-13-28/h4-5,10-11,15,18-19,21,23H,1-3,6-9,12-14,16-17H2/t19?,21-,23-/m0/s1.
What are the key properties of [(2S)-3-cyclohexyl-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] N-[(1S)-2-(1,3-benzoxazol-2-yl)cyclopropyl]-N-(2-oxoethyl)carbamate?
[(2S)-3-cyclohexyl-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] N-[(1S)-2-(1,3-benzoxazol-2-yl)cyclopropyl]-N-(2-oxoethyl)carbamate has a molecular weight of 467.57 g/mol, XLogP of 4.28, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-3-cyclohexyl-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] N-[(1S)-2-(1,3-benzoxazol-2-yl)cyclopropyl]-N-(2-oxoethyl)carbamate is sourced from PubChem (CID 89249631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).