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

C22H31N3O5 — CID 11502586

IUPAC[(3S)-4,4-dimethyl-2-oxopyrrolidin-3-yl] N-[(3S)-1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamate
SMILESCCCC[C@H](NC(=O)O[C@@H]1C(=O)NCC1(C)C)C(=O)C(=O)N[C@H](C)c1ccccc1
InChIInChI=1S/C22H31N3O5/c1-5-6-12-16(25-21(29)30-18-20(28)23-13-22(18,3)4)17(26)19(27)24-14(2)15-10-8-7-9-11-15/h7-11,14,16,18H,5-6,12-13H2,1-4H3,(H,23,28)(H,24,27)(H,25,29)/t14-,16+,18-/m1/s1
InChIKeyCPDXLXNCBNKLMG-UWWQBHOKSA-N
MW417.51 g/mol
LogP2.24
Rot. Bonds9

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

[(3S)-4,4-dimethyl-2-oxopyrrolidin-3-yl] N-[(3S)-1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamate (PubChem CID 11502586) has the molecular formula C22H31N3O5 and a molecular weight of 417.51 g/mol. Its IUPAC name is [(3S)-4,4-dimethyl-2-oxopyrrolidin-3-yl] N-[(3S)-1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamate.

Molecular Properties

Compound Name[(3S)-4,4-dimethyl-2-oxopyrrolidin-3-yl] N-[(3S)-1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamate
PubChem CID11502586
Molecular FormulaC22H31N3O5
Molecular Weight417.51 g/mol
Exact Mass417.23
IUPAC Name[(3S)-4,4-dimethyl-2-oxopyrrolidin-3-yl] N-[(3S)-1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamate
SMILESCCCC[C@H](NC(=O)O[C@@H]1C(=O)NCC1(C)C)C(=O)C(=O)N[C@H](C)c1ccccc1
InChIInChI=1S/C22H31N3O5/c1-5-6-12-16(25-21(29)30-18-20(28)23-13-22(18,3)4)17(26)19(27)24-14(2)15-10-8-7-9-11-15/h7-11,14,16,18H,5-6,12-13H2,1-4H3,(H,23,28)(H,24,27)(H,25,29)/t14-,16+,18-/m1/s1
InChIKeyCPDXLXNCBNKLMG-UWWQBHOKSA-N
XLogP2.24
TPSA113.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.51
LogP ≤ 52.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(3S)-4,4-dimethyl-2-oxopyrrolidin-3-yl] N-[(3S)-1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamate?
The IUPAC name of [(3S)-4,4-dimethyl-2-oxopyrrolidin-3-yl] N-[(3S)-1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamate (CID 11502586) is [(3S)-4,4-dimethyl-2-oxopyrrolidin-3-yl] N-[(3S)-1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamate.
What is the SMILES notation for [(3S)-4,4-dimethyl-2-oxopyrrolidin-3-yl] N-[(3S)-1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamate?
The canonical SMILES for [(3S)-4,4-dimethyl-2-oxopyrrolidin-3-yl] N-[(3S)-1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamate is CCCC[C@H](NC(=O)O[C@@H]1C(=O)NCC1(C)C)C(=O)C(=O)N[C@H](C)c1ccccc1.
What is the InChIKey of [(3S)-4,4-dimethyl-2-oxopyrrolidin-3-yl] N-[(3S)-1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamate?
The InChIKey is CPDXLXNCBNKLMG-UWWQBHOKSA-N. The full InChI is InChI=1S/C22H31N3O5/c1-5-6-12-16(25-21(29)30-18-20(28)23-13-22(18,3)4)17(26)19(27)24-14(2)15-10-8-7-9-11-15/h7-11,14,16,18H,5-6,12-13H2,1-4H3,(H,23,28)(H,24,27)(H,25,29)/t14-,16+,18-/m1/s1.
What are the key properties of [(3S)-4,4-dimethyl-2-oxopyrrolidin-3-yl] N-[(3S)-1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamate?
[(3S)-4,4-dimethyl-2-oxopyrrolidin-3-yl] N-[(3S)-1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamate has a molecular weight of 417.51 g/mol, XLogP of 2.24, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-4,4-dimethyl-2-oxopyrrolidin-3-yl] N-[(3S)-1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamate is sourced from PubChem (CID 11502586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).