(2S)-3-amino-2-[cyclobutylmethyl(2,2-difluoroethyl)amino]-N-[2-(difluoromethoxy)-4-(3-oxomorpholin-4-yl)phenyl]propanamide

C21H28F4N4O4 — CID 87869104

IUPAC(2S)-3-amino-2-[cyclobutylmethyl(2,2-difluoroethyl)amino]-N-[2-(difluoromethoxy)-4-(3-oxomorpholin-4-yl)phenyl]propanamide
SMILESNC[C@@H](C(=O)Nc1ccc(N2CCOCC2=O)cc1OC(F)F)N(CC(F)F)CC1CCC1
InChIInChI=1S/C21H28F4N4O4/c22-18(23)11-28(10-13-2-1-3-13)16(9-26)20(31)27-15-5-4-14(8-17(15)33-21(24)25)29-6-7-32-12-19(29)30/h4-5,8,13,16,18,21H,1-3,6-7,9-12,26H2,(H,27,31)/t16-/m0/s1
InChIKeyAIYABZBNEBOWOD-INIZCTEOSA-N
MW476.47 g/mol
LogP2.28
Rot. Bonds11

About (2S)-3-amino-2-[cyclobutylmethyl(2,2-difluoroethyl)amino]-N-[2-(difluoromethoxy)-4-(3-oxomorpholin-4-yl)phenyl]propanamide

(2S)-3-amino-2-[cyclobutylmethyl(2,2-difluoroethyl)amino]-N-[2-(difluoromethoxy)-4-(3-oxomorpholin-4-yl)phenyl]propanamide (PubChem CID 87869104) has the molecular formula C21H28F4N4O4 and a molecular weight of 476.47 g/mol. Its IUPAC name is (2S)-3-amino-2-[cyclobutylmethyl(2,2-difluoroethyl)amino]-N-[2-(difluoromethoxy)-4-(3-oxomorpholin-4-yl)phenyl]propanamide.

Molecular Properties

Compound Name(2S)-3-amino-2-[cyclobutylmethyl(2,2-difluoroethyl)amino]-N-[2-(difluoromethoxy)-4-(3-oxomorpholin-4-yl)phenyl]propanamide
PubChem CID87869104
Molecular FormulaC21H28F4N4O4
Molecular Weight476.47 g/mol
Exact Mass476.20
IUPAC Name(2S)-3-amino-2-[cyclobutylmethyl(2,2-difluoroethyl)amino]-N-[2-(difluoromethoxy)-4-(3-oxomorpholin-4-yl)phenyl]propanamide
SMILESNC[C@@H](C(=O)Nc1ccc(N2CCOCC2=O)cc1OC(F)F)N(CC(F)F)CC1CCC1
InChIInChI=1S/C21H28F4N4O4/c22-18(23)11-28(10-13-2-1-3-13)16(9-26)20(31)27-15-5-4-14(8-17(15)33-21(24)25)29-6-7-32-12-19(29)30/h4-5,8,13,16,18,21H,1-3,6-7,9-12,26H2,(H,27,31)/t16-/m0/s1
InChIKeyAIYABZBNEBOWOD-INIZCTEOSA-N
XLogP2.28
TPSA97.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.47
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2S)-3-amino-2-[cyclobutylmethyl(2,2-difluoroethyl)amino]-N-[2-(difluoromethoxy)-4-(3-oxomorpholin-4-yl)phenyl]propanamide with MolForge

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

Launch Full Analysis

Related Compounds

(2S)-3-amino-2-[cyclobutyl(2,2-difluoroethyl)amino]-N-[2-(difluoromethoxy)-4-(3-oxomorpholin-4-yl)phenyl]propanamide
CID 87869015
(2S)-3-amino-2-[2,2-difluoroethyl(ethyl)amino]-N-[2-(difluoromethoxy)-4-(3-oxomorpholin-4-yl)phenyl]propanamide
CID 87868544
5-chloro-N-[(2S)-2-[cyclobutylmethyl(2,2-difluoroethyl)amino]-3-[2-(difluoromethoxy)-4-(3-oxomorpholin-4-yl)anilino]-3-oxopropyl]thiophene-2-carboxamide
CID 91256786
(2S)-3-amino-2-[cyclobutylmethyl(2,2-difluoroethyl)amino]-N-[4-(3-oxomorpholin-4-yl)phenyl]propanamide
CID 87868697
(2S)-3-amino-2-[cyclopropylmethyl(2,2-difluoroethyl)amino]-N-[3-(difluoromethoxy)-4-(3-oxomorpholin-4-yl)phenyl]propanamide
CID 87869022
(2S)-3-amino-2-[2,2-difluoroethyl(ethyl)amino]-N-[2-fluoro-4-(3-oxomorpholin-4-yl)phenyl]propanamide
CID 87868730
(2R)-3-amino-2-[2,2-difluoroethyl(2,2,2-trifluoroethyl)amino]-N-[2-(difluoromethyl)-4-(3-oxomorpholin-4-yl)phenyl]propanamide
CID 87868391
(2R)-3-amino-2-[cyclopropylmethyl(2,2-difluoroethyl)amino]-N-[3-fluoro-4-(3-oxomorpholin-4-yl)phenyl]propanamide
CID 87868332
(2R)-3-amino-2-[cyclopropylmethyl(2,2-difluoroethyl)amino]-N-[3-(difluoromethyl)-4-(3-oxomorpholin-4-yl)phenyl]propanamide
CID 87868404
(2R)-3-amino-2-[cyclobutyl(2,2-difluoroethyl)amino]-N-[4-(3-oxomorpholin-4-yl)phenyl]propanamide
CID 87868795
N-[(2S)-2-[bis(2-methylpropyl)amino]-3-[2-(difluoromethoxy)-4-(3-oxomorpholin-4-yl)anilino]-3-oxopropyl]-5-chlorothiophene-2-carboxamide
CID 91160168
5-chloro-N-[(2R)-2-[cyclobutyl(2,2-dimethylpropyl)amino]-3-[2-(difluoromethoxy)-4-(3-oxomorpholin-4-yl)anilino]-3-oxopropyl]thiophene-2-carboxamide
CID 91308591

Frequently Asked Questions

What is the IUPAC name of (2S)-3-amino-2-[cyclobutylmethyl(2,2-difluoroethyl)amino]-N-[2-(difluoromethoxy)-4-(3-oxomorpholin-4-yl)phenyl]propanamide?
The IUPAC name of (2S)-3-amino-2-[cyclobutylmethyl(2,2-difluoroethyl)amino]-N-[2-(difluoromethoxy)-4-(3-oxomorpholin-4-yl)phenyl]propanamide (CID 87869104) is (2S)-3-amino-2-[cyclobutylmethyl(2,2-difluoroethyl)amino]-N-[2-(difluoromethoxy)-4-(3-oxomorpholin-4-yl)phenyl]propanamide.
What is the SMILES notation for (2S)-3-amino-2-[cyclobutylmethyl(2,2-difluoroethyl)amino]-N-[2-(difluoromethoxy)-4-(3-oxomorpholin-4-yl)phenyl]propanamide?
The canonical SMILES for (2S)-3-amino-2-[cyclobutylmethyl(2,2-difluoroethyl)amino]-N-[2-(difluoromethoxy)-4-(3-oxomorpholin-4-yl)phenyl]propanamide is NC[C@@H](C(=O)Nc1ccc(N2CCOCC2=O)cc1OC(F)F)N(CC(F)F)CC1CCC1.
What is the InChIKey of (2S)-3-amino-2-[cyclobutylmethyl(2,2-difluoroethyl)amino]-N-[2-(difluoromethoxy)-4-(3-oxomorpholin-4-yl)phenyl]propanamide?
The InChIKey is AIYABZBNEBOWOD-INIZCTEOSA-N. The full InChI is InChI=1S/C21H28F4N4O4/c22-18(23)11-28(10-13-2-1-3-13)16(9-26)20(31)27-15-5-4-14(8-17(15)33-21(24)25)29-6-7-32-12-19(29)30/h4-5,8,13,16,18,21H,1-3,6-7,9-12,26H2,(H,27,31)/t16-/m0/s1.
What are the key properties of (2S)-3-amino-2-[cyclobutylmethyl(2,2-difluoroethyl)amino]-N-[2-(difluoromethoxy)-4-(3-oxomorpholin-4-yl)phenyl]propanamide?
(2S)-3-amino-2-[cyclobutylmethyl(2,2-difluoroethyl)amino]-N-[2-(difluoromethoxy)-4-(3-oxomorpholin-4-yl)phenyl]propanamide has a molecular weight of 476.47 g/mol, XLogP of 2.28, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-amino-2-[cyclobutylmethyl(2,2-difluoroethyl)amino]-N-[2-(difluoromethoxy)-4-(3-oxomorpholin-4-yl)phenyl]propanamide is sourced from PubChem (CID 87869104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).