(2S)-N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-N-[(3-ethylphenyl)methyl]-3-(2-heptan-4-yl-1,3,2-dioxathietan-2-yl)-2-(propanoylamino)propanamide

C33H49F2N3O5S — CID 142872246

IUPAC(2S)-N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-N-[(3-ethylphenyl)methyl]-3-(2-heptan-4-yl-1,3,2-dioxathietan-2-yl)-2-(propanoylamino)propanamide
SMILESCCCC(CCC)S1(C[C@@H](NC(=O)CC)C(=O)N(Cc2cccc(CC)c2)C[C@@H](O)[C@@H](N)Cc2cc(F)cc(F)c2)OCO1
InChIInChI=1S/C33H49F2N3O5S/c1-5-10-28(11-6-2)44(42-22-43-44)21-30(37-32(40)8-4)33(41)38(19-24-13-9-12-23(7-3)14-24)20-31(39)29(36)17-25-15-26(34)18-27(35)16-25/h9,12-16,18,28-31,39H,5-8,10-11,17,19-22,36H2,1-4H3,(H,37,40)/t29-,30+,31+/m0/s1
InChIKeyJJONPDRHSXZJGE-OJDZSJEKSA-N
MW637.83 g/mol
LogP5.29
Rot. Bonds18

About (2S)-N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-N-[(3-ethylphenyl)methyl]-3-(2-heptan-4-yl-1,3,2-dioxathietan-2-yl)-2-(propanoylamino)propanamide

(2S)-N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-N-[(3-ethylphenyl)methyl]-3-(2-heptan-4-yl-1,3,2-dioxathietan-2-yl)-2-(propanoylamino)propanamide (PubChem CID 142872246) has the molecular formula C33H49F2N3O5S and a molecular weight of 637.83 g/mol. Its IUPAC name is (2S)-N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-N-[(3-ethylphenyl)methyl]-3-(2-heptan-4-yl-1,3,2-dioxathietan-2-yl)-2-(propanoylamino)propanamide.

Molecular Properties

Compound Name(2S)-N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-N-[(3-ethylphenyl)methyl]-3-(2-heptan-4-yl-1,3,2-dioxathietan-2-yl)-2-(propanoylamino)propanamide
PubChem CID142872246
Molecular FormulaC33H49F2N3O5S
Molecular Weight637.83 g/mol
Exact Mass637.34
IUPAC Name(2S)-N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-N-[(3-ethylphenyl)methyl]-3-(2-heptan-4-yl-1,3,2-dioxathietan-2-yl)-2-(propanoylamino)propanamide
SMILESCCCC(CCC)S1(C[C@@H](NC(=O)CC)C(=O)N(Cc2cccc(CC)c2)C[C@@H](O)[C@@H](N)Cc2cc(F)cc(F)c2)OCO1
InChIInChI=1S/C33H49F2N3O5S/c1-5-10-28(11-6-2)44(42-22-43-44)21-30(37-32(40)8-4)33(41)38(19-24-13-9-12-23(7-3)14-24)20-31(39)29(36)17-25-15-26(34)18-27(35)16-25/h9,12-16,18,28-31,39H,5-8,10-11,17,19-22,36H2,1-4H3,(H,37,40)/t29-,30+,31+/m0/s1
InChIKeyJJONPDRHSXZJGE-OJDZSJEKSA-N
XLogP5.29
TPSA114.12 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.83
LogP ≤ 55.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (2S)-N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-N-[(3-ethylphenyl)methyl]-3-(2-heptan-4-yl-1,3,2-dioxathietan-2-yl)-2-(propanoylamino)propanamide with MolForge

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Related Compounds

benzyl N-[(2S)-1-[[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-[(3-ethylphenyl)methyl]amino]-5-(dipropylamino)-1,5-dioxopentan-2-yl]carbamate
CID 58998813
[3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-[(3-ethylphenyl)methyl]carbamothioic S-acid
CID 91555948
methyl N-[(2R)-1-[[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-[(3-ethylphenyl)methyl]amino]-3-butylsulfanyl-1-oxopropan-2-yl]carbamate
CID 58998645
(2S)-N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-3-butylsulfonyl-N-[(3-ethylphenyl)methyl]-2-[(2-methoxyacetyl)amino]propanamide
CID 69323228
N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-N-[(3-ethylphenyl)methyl]-3-(2-propylpentylsulfonylamino)propanamide
CID 69322376
N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-N-[(3-ethylphenyl)methyl]-3-heptan-4-ylsulfonylpropanamide
CID 69321715
methyl N-[(2R)-1-[[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-[(3-ethylphenyl)methyl]amino]-4,4-difluoro-1-oxooctan-2-yl]carbamate
CID 154066386
(2R)-N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-3-(2-butyl-1,3-dioxan-2-yl)-N-[(3-ethylphenyl)methyl]-2-(methylcarbamoylamino)propanamide
CID 69320500
(2S)-N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-3-butylsulfonyl-N-[(3-ethylphenyl)methyl]-2-[(2,2,2-trifluoroacetyl)amino]propanamide
CID 59756782
N-[(2S)-1-[[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-[(3-ethylphenyl)methyl]amino]-3-heptan-4-ylsulfonyl-1-oxopropan-2-yl]pyridine-3-carboxamide
CID 58998596
N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-N-[(3-ethylphenyl)methyl]-1,2-oxazole-5-carboxamide
CID 69320764
N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-N-[(3-ethylphenyl)methyl]-3-oxo-1,2-oxazole-5-carboxamide
CID 69321172

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-N-[(3-ethylphenyl)methyl]-3-(2-heptan-4-yl-1,3,2-dioxathietan-2-yl)-2-(propanoylamino)propanamide?
The IUPAC name of (2S)-N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-N-[(3-ethylphenyl)methyl]-3-(2-heptan-4-yl-1,3,2-dioxathietan-2-yl)-2-(propanoylamino)propanamide (CID 142872246) is (2S)-N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-N-[(3-ethylphenyl)methyl]-3-(2-heptan-4-yl-1,3,2-dioxathietan-2-yl)-2-(propanoylamino)propanamide.
What is the SMILES notation for (2S)-N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-N-[(3-ethylphenyl)methyl]-3-(2-heptan-4-yl-1,3,2-dioxathietan-2-yl)-2-(propanoylamino)propanamide?
The canonical SMILES for (2S)-N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-N-[(3-ethylphenyl)methyl]-3-(2-heptan-4-yl-1,3,2-dioxathietan-2-yl)-2-(propanoylamino)propanamide is CCCC(CCC)S1(C[C@@H](NC(=O)CC)C(=O)N(Cc2cccc(CC)c2)C[C@@H](O)[C@@H](N)Cc2cc(F)cc(F)c2)OCO1.
What is the InChIKey of (2S)-N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-N-[(3-ethylphenyl)methyl]-3-(2-heptan-4-yl-1,3,2-dioxathietan-2-yl)-2-(propanoylamino)propanamide?
The InChIKey is JJONPDRHSXZJGE-OJDZSJEKSA-N. The full InChI is InChI=1S/C33H49F2N3O5S/c1-5-10-28(11-6-2)44(42-22-43-44)21-30(37-32(40)8-4)33(41)38(19-24-13-9-12-23(7-3)14-24)20-31(39)29(36)17-25-15-26(34)18-27(35)16-25/h9,12-16,18,28-31,39H,5-8,10-11,17,19-22,36H2,1-4H3,(H,37,40)/t29-,30+,31+/m0/s1.
What are the key properties of (2S)-N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-N-[(3-ethylphenyl)methyl]-3-(2-heptan-4-yl-1,3,2-dioxathietan-2-yl)-2-(propanoylamino)propanamide?
(2S)-N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-N-[(3-ethylphenyl)methyl]-3-(2-heptan-4-yl-1,3,2-dioxathietan-2-yl)-2-(propanoylamino)propanamide has a molecular weight of 637.83 g/mol, XLogP of 5.29, 18 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-N-[(3-ethylphenyl)methyl]-3-(2-heptan-4-yl-1,3,2-dioxathietan-2-yl)-2-(propanoylamino)propanamide is sourced from PubChem (CID 142872246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).