(4,4-dimethyl-2-oxopyrrolidin-1-yl) N-[2-hydroxy-1-oxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamate

C22H33N3O5 — CID 91478895

IUPAC(4,4-dimethyl-2-oxopyrrolidin-1-yl) N-[2-hydroxy-1-oxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamate
SMILESCCCCC(NC(=O)ON1CC(C)(C)CC1=O)C(O)C(=O)N[C@H](C)c1ccccc1
InChIInChI=1S/C22H33N3O5/c1-5-6-12-17(24-21(29)30-25-14-22(3,4)13-18(25)26)19(27)20(28)23-15(2)16-10-8-7-9-11-16/h7-11,15,17,19,27H,5-6,12-14H2,1-4H3,(H,23,28)(H,24,29)/t15-,17?,19?/m1/s1
InChIKeyAWNJIHPXTZKCBX-LSJNQWAISA-N
MW419.52 g/mol
LogP2.68
Rot. Bonds9

About (4,4-dimethyl-2-oxopyrrolidin-1-yl) N-[2-hydroxy-1-oxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamate

(4,4-dimethyl-2-oxopyrrolidin-1-yl) N-[2-hydroxy-1-oxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamate (PubChem CID 91478895) has the molecular formula C22H33N3O5 and a molecular weight of 419.52 g/mol. Its IUPAC name is (4,4-dimethyl-2-oxopyrrolidin-1-yl) N-[2-hydroxy-1-oxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamate.

Molecular Properties

Compound Name(4,4-dimethyl-2-oxopyrrolidin-1-yl) N-[2-hydroxy-1-oxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamate
PubChem CID91478895
Molecular FormulaC22H33N3O5
Molecular Weight419.52 g/mol
Exact Mass419.24
IUPAC Name(4,4-dimethyl-2-oxopyrrolidin-1-yl) N-[2-hydroxy-1-oxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamate
SMILESCCCCC(NC(=O)ON1CC(C)(C)CC1=O)C(O)C(=O)N[C@H](C)c1ccccc1
InChIInChI=1S/C22H33N3O5/c1-5-6-12-17(24-21(29)30-25-14-22(3,4)13-18(25)26)19(27)20(28)23-15(2)16-10-8-7-9-11-16/h7-11,15,17,19,27H,5-6,12-14H2,1-4H3,(H,23,28)(H,24,29)/t15-,17?,19?/m1/s1
InChIKeyAWNJIHPXTZKCBX-LSJNQWAISA-N
XLogP2.68
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.52
LogP ≤ 52.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4,4-dimethyl-2-oxopyrrolidin-1-yl) N-[2-hydroxy-1-oxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamate?
The IUPAC name of (4,4-dimethyl-2-oxopyrrolidin-1-yl) N-[2-hydroxy-1-oxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamate (CID 91478895) is (4,4-dimethyl-2-oxopyrrolidin-1-yl) N-[2-hydroxy-1-oxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamate.
What is the SMILES notation for (4,4-dimethyl-2-oxopyrrolidin-1-yl) N-[2-hydroxy-1-oxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamate?
The canonical SMILES for (4,4-dimethyl-2-oxopyrrolidin-1-yl) N-[2-hydroxy-1-oxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamate is CCCCC(NC(=O)ON1CC(C)(C)CC1=O)C(O)C(=O)N[C@H](C)c1ccccc1.
What is the InChIKey of (4,4-dimethyl-2-oxopyrrolidin-1-yl) N-[2-hydroxy-1-oxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamate?
The InChIKey is AWNJIHPXTZKCBX-LSJNQWAISA-N. The full InChI is InChI=1S/C22H33N3O5/c1-5-6-12-17(24-21(29)30-25-14-22(3,4)13-18(25)26)19(27)20(28)23-15(2)16-10-8-7-9-11-16/h7-11,15,17,19,27H,5-6,12-14H2,1-4H3,(H,23,28)(H,24,29)/t15-,17?,19?/m1/s1.
What are the key properties of (4,4-dimethyl-2-oxopyrrolidin-1-yl) N-[2-hydroxy-1-oxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamate?
(4,4-dimethyl-2-oxopyrrolidin-1-yl) N-[2-hydroxy-1-oxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamate has a molecular weight of 419.52 g/mol, XLogP of 2.68, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4,4-dimethyl-2-oxopyrrolidin-1-yl) N-[2-hydroxy-1-oxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamate is sourced from PubChem (CID 91478895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).