(4,4-difluorocyclohexyl) N-[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]pentan-2-yl]carbamate

C20H31F2N3O5 — CID 162533687

IUPAC(4,4-difluorocyclohexyl) N-[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]pentan-2-yl]carbamate
SMILESCC(C)C[C@H](NC(=O)OC1CCC(F)(F)CC1)C(=O)N[C@H](C=O)C[C@@H]1CCNC1=O
InChIInChI=1S/C20H31F2N3O5/c1-12(2)9-16(25-19(29)30-15-3-6-20(21,22)7-4-15)18(28)24-14(11-26)10-13-5-8-23-17(13)27/h11-16H,3-10H2,1-2H3,(H,23,27)(H,24,28)(H,25,29)/t13-,14-,16-/m0/s1
InChIKeyPHUZMTSQHVZDOX-DZKIICNBSA-N
MW431.48 g/mol
LogP1.92
Rot. Bonds9

About (4,4-difluorocyclohexyl) N-[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]pentan-2-yl]carbamate

(4,4-difluorocyclohexyl) N-[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]pentan-2-yl]carbamate (PubChem CID 162533687) has the molecular formula C20H31F2N3O5 and a molecular weight of 431.48 g/mol. Its IUPAC name is (4,4-difluorocyclohexyl) N-[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]pentan-2-yl]carbamate.

Molecular Properties

Compound Name(4,4-difluorocyclohexyl) N-[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]pentan-2-yl]carbamate
PubChem CID162533687
Molecular FormulaC20H31F2N3O5
Molecular Weight431.48 g/mol
Exact Mass431.22
IUPAC Name(4,4-difluorocyclohexyl) N-[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]pentan-2-yl]carbamate
SMILESCC(C)C[C@H](NC(=O)OC1CCC(F)(F)CC1)C(=O)N[C@H](C=O)C[C@@H]1CCNC1=O
InChIInChI=1S/C20H31F2N3O5/c1-12(2)9-16(25-19(29)30-15-3-6-20(21,22)7-4-15)18(28)24-14(11-26)10-13-5-8-23-17(13)27/h11-16H,3-10H2,1-2H3,(H,23,27)(H,24,28)(H,25,29)/t13-,14-,16-/m0/s1
InChIKeyPHUZMTSQHVZDOX-DZKIICNBSA-N
XLogP1.92
TPSA113.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.48
LogP ≤ 51.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (4,4-difluorocyclohexyl) N-[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]pentan-2-yl]carbamate with MolForge

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Related Compounds

Advanced SARS-CoV-2 Inhibitor 6e
CID 154699460
Advanced SARS-CoV-2 Inhibitor 6j
CID 154699461
acs.jmedchem.1c00409_ST.135
CID 162533666
acs.jmedchem.1c00409_ST.225
CID 162533704
3CLpro inhibitor 7h
CID 154584297
4-isopropylcyclohexyl ((S)-4-methyl-1-oxo-1-(((S)-1-oxo-3-((S)-2-oxopyrrolidin-3-yl)propan-2-yl)amino)pentan-2-yl)carbamate
CID 166629560
1-(4,4-Difluorocyclohexyl)pentyl ((S)-4-methyl-1-oxo-1-(((S)-1-oxo-3-((S)-2-oxopyrrolidin-3-yl)propan-2-yl)amino)pentan-2-yl)carbamate
CID 166630725
1-(4,4-Difluorocyclohexyl)ethyl ((S)-4-methyl-1-oxo-1-(((S)-1-oxo-3-((S)-2-oxopyrrolidin-3-yl)propan-2-yl)amino)pentan-2-yl)carbamate
CID 166635166
4,4-Dimethylcyclohexyl ((S)-4-methyl-1-oxo-1-(((S)-1-oxo-3-((S)-2-oxopyrrolidin-3-yl)propan-2-yl)amino)pentan-2-yl)carbamate
CID 166636514
3CLpro inhibitor 7a
CID 154584288
3CLpro inhibitor 7c
CID 154584291
3CLpro inhibitor 7e
CID 154584294

Frequently Asked Questions

What is the IUPAC name of (4,4-difluorocyclohexyl) N-[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]pentan-2-yl]carbamate?
The IUPAC name of (4,4-difluorocyclohexyl) N-[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]pentan-2-yl]carbamate (CID 162533687) is (4,4-difluorocyclohexyl) N-[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]pentan-2-yl]carbamate.
What is the SMILES notation for (4,4-difluorocyclohexyl) N-[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]pentan-2-yl]carbamate?
The canonical SMILES for (4,4-difluorocyclohexyl) N-[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]pentan-2-yl]carbamate is CC(C)C[C@H](NC(=O)OC1CCC(F)(F)CC1)C(=O)N[C@H](C=O)C[C@@H]1CCNC1=O.
What is the InChIKey of (4,4-difluorocyclohexyl) N-[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]pentan-2-yl]carbamate?
The InChIKey is PHUZMTSQHVZDOX-DZKIICNBSA-N. The full InChI is InChI=1S/C20H31F2N3O5/c1-12(2)9-16(25-19(29)30-15-3-6-20(21,22)7-4-15)18(28)24-14(11-26)10-13-5-8-23-17(13)27/h11-16H,3-10H2,1-2H3,(H,23,27)(H,24,28)(H,25,29)/t13-,14-,16-/m0/s1.
What are the key properties of (4,4-difluorocyclohexyl) N-[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]pentan-2-yl]carbamate?
(4,4-difluorocyclohexyl) N-[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]pentan-2-yl]carbamate has a molecular weight of 431.48 g/mol, XLogP of 1.92, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4,4-difluorocyclohexyl) N-[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]pentan-2-yl]carbamate is sourced from PubChem (CID 162533687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).