N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-heptan-4-ylsulfinyl-2-methylpropanamide

C30H44F2N2O3S — CID 142191655

IUPACN-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-heptan-4-ylsulfinyl-2-methylpropanamide
SMILESCCCC(CCC)S(=O)CC(C)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNCc1cccc(CC)c1
InChIInChI=1S/C30H44F2N2O3S/c1-5-9-27(10-6-2)38(37)20-21(4)30(36)34-28(16-24-14-25(31)17-26(32)15-24)29(35)19-33-18-23-12-8-11-22(7-3)13-23/h8,11-15,17,21,27-29,33,35H,5-7,9-10,16,18-20H2,1-4H3,(H,34,36)/t21?,28-,29+,38?/m0/s1
InChIKeyZPBHAFIDVQPNKC-SGRAKCNASA-N
MW550.76 g/mol
LogP5.06
Rot. Bonds17

About N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-heptan-4-ylsulfinyl-2-methylpropanamide

N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-heptan-4-ylsulfinyl-2-methylpropanamide (PubChem CID 142191655) has the molecular formula C30H44F2N2O3S and a molecular weight of 550.76 g/mol. Its IUPAC name is N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-heptan-4-ylsulfinyl-2-methylpropanamide.

Molecular Properties

Compound NameN-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-heptan-4-ylsulfinyl-2-methylpropanamide
PubChem CID142191655
Molecular FormulaC30H44F2N2O3S
Molecular Weight550.76 g/mol
Exact Mass550.30
IUPAC NameN-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-heptan-4-ylsulfinyl-2-methylpropanamide
SMILESCCCC(CCC)S(=O)CC(C)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNCc1cccc(CC)c1
InChIInChI=1S/C30H44F2N2O3S/c1-5-9-27(10-6-2)38(37)20-21(4)30(36)34-28(16-24-14-25(31)17-26(32)15-24)29(35)19-33-18-23-12-8-11-22(7-3)13-23/h8,11-15,17,21,27-29,33,35H,5-7,9-10,16,18-20H2,1-4H3,(H,34,36)/t21?,28-,29+,38?/m0/s1
InChIKeyZPBHAFIDVQPNKC-SGRAKCNASA-N
XLogP5.06
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.76
LogP ≤ 55.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-heptan-4-ylsulfinyl-2-methylpropanamide 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)-N-[1-[[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]amino]-3-heptan-4-ylsulfinyl-1-oxopropan-2-yl]-5-oxopyrrolidine-2-carboxamide
CID 71154749
2-amino-N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-4-methylsulfinylbutanamide
CID 21085481
(2R)-2-amino-N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-4-methylsulfinylbutanamide
CID 57487506
(2S)-2-amino-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]hexanamide
CID 21085298
N-[(2S)-1-[[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]amino]-3-heptan-4-ylsulfonyl-1-oxopropan-2-yl]-2-methylpropanamide
CID 10211520
N-[(2R,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3,5-dimethylbenzamide
CID 159245492
N-[(2S)-1-[[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]amino]-3-heptan-4-ylsulfanyl-1-oxopropan-2-yl]butanamide
CID 58802743
2-amino-N-[(2S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-heptan-4-ylsulfonylpropanamide;hydrochloride
CID 158110318
methyl N-[(2S)-1-[[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]amino]-1-oxopropan-2-yl]carbamodithioate
CID 58966635
(2S)-2-[(2-chloroacetyl)amino]-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-heptan-4-ylsulfonylpropanamide;hydrochloride
CID 162333739
N-[(2S)-1-[[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]amino]-3-heptan-4-ylsulfonyl-1-oxopropan-2-yl]-3-fluorobenzamide
CID 10212100
(2R)-2-(benzylcarbamoylamino)-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-heptan-4-ylsulfonylpropanamide
CID 58802742

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-heptan-4-ylsulfinyl-2-methylpropanamide?
The IUPAC name of N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-heptan-4-ylsulfinyl-2-methylpropanamide (CID 142191655) is N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-heptan-4-ylsulfinyl-2-methylpropanamide.
What is the SMILES notation for N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-heptan-4-ylsulfinyl-2-methylpropanamide?
The canonical SMILES for N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-heptan-4-ylsulfinyl-2-methylpropanamide is CCCC(CCC)S(=O)CC(C)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNCc1cccc(CC)c1.
What is the InChIKey of N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-heptan-4-ylsulfinyl-2-methylpropanamide?
The InChIKey is ZPBHAFIDVQPNKC-SGRAKCNASA-N. The full InChI is InChI=1S/C30H44F2N2O3S/c1-5-9-27(10-6-2)38(37)20-21(4)30(36)34-28(16-24-14-25(31)17-26(32)15-24)29(35)19-33-18-23-12-8-11-22(7-3)13-23/h8,11-15,17,21,27-29,33,35H,5-7,9-10,16,18-20H2,1-4H3,(H,34,36)/t21?,28-,29+,38?/m0/s1.
What are the key properties of N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-heptan-4-ylsulfinyl-2-methylpropanamide?
N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-heptan-4-ylsulfinyl-2-methylpropanamide has a molecular weight of 550.76 g/mol, XLogP of 5.06, 17 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-heptan-4-ylsulfinyl-2-methylpropanamide is sourced from PubChem (CID 142191655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).