(2S)-3-butylsulfonyl-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-[(2-methoxyacetyl)amino]propanamide

C29H41F2N3O6S — CID 10167550

IUPAC(2S)-3-butylsulfonyl-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-[(2-methoxyacetyl)amino]propanamide
SMILESCCCCS(=O)(=O)C[C@@H](NC(=O)COC)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNCc1cccc(CC)c1
InChIInChI=1S/C29H41F2N3O6S/c1-4-6-10-41(38,39)19-26(33-28(36)18-40-3)29(37)34-25(14-22-12-23(30)15-24(31)13-22)27(35)17-32-16-21-9-7-8-20(5-2)11-21/h7-9,11-13,15,25-27,32,35H,4-6,10,14,16-19H2,1-3H3,(H,33,36)(H,34,37)/t25-,26+,27+/m0/s1
InChIKeyKEKYDOCMYNKFDI-OYUWMTPXSA-N
MW597.73 g/mol
LogP2.05
Rot. Bonds18

About (2S)-3-butylsulfonyl-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-[(2-methoxyacetyl)amino]propanamide

(2S)-3-butylsulfonyl-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-[(2-methoxyacetyl)amino]propanamide (PubChem CID 10167550) has the molecular formula C29H41F2N3O6S and a molecular weight of 597.73 g/mol. Its IUPAC name is (2S)-3-butylsulfonyl-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-[(2-methoxyacetyl)amino]propanamide.

Molecular Properties

Compound Name(2S)-3-butylsulfonyl-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-[(2-methoxyacetyl)amino]propanamide
PubChem CID10167550
Molecular FormulaC29H41F2N3O6S
Molecular Weight597.73 g/mol
Exact Mass597.27
IUPAC Name(2S)-3-butylsulfonyl-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-[(2-methoxyacetyl)amino]propanamide
SMILESCCCCS(=O)(=O)C[C@@H](NC(=O)COC)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNCc1cccc(CC)c1
InChIInChI=1S/C29H41F2N3O6S/c1-4-6-10-41(38,39)19-26(33-28(36)18-40-3)29(37)34-25(14-22-12-23(30)15-24(31)13-22)27(35)17-32-16-21-9-7-8-20(5-2)11-21/h7-9,11-13,15,25-27,32,35H,4-6,10,14,16-19H2,1-3H3,(H,33,36)(H,34,37)/t25-,26+,27+/m0/s1
InChIKeyKEKYDOCMYNKFDI-OYUWMTPXSA-N
XLogP2.05
TPSA133.83 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500597.73
LogP ≤ 52.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze (2S)-3-butylsulfonyl-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-[(2-methoxyacetyl)amino]propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-butylsulfonyl-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-[(2-methoxyacetyl)amino]propanamide?
The IUPAC name of (2S)-3-butylsulfonyl-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-[(2-methoxyacetyl)amino]propanamide (CID 10167550) is (2S)-3-butylsulfonyl-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-[(2-methoxyacetyl)amino]propanamide.
What is the SMILES notation for (2S)-3-butylsulfonyl-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-[(2-methoxyacetyl)amino]propanamide?
The canonical SMILES for (2S)-3-butylsulfonyl-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-[(2-methoxyacetyl)amino]propanamide is CCCCS(=O)(=O)C[C@@H](NC(=O)COC)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNCc1cccc(CC)c1.
What is the InChIKey of (2S)-3-butylsulfonyl-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-[(2-methoxyacetyl)amino]propanamide?
The InChIKey is KEKYDOCMYNKFDI-OYUWMTPXSA-N. The full InChI is InChI=1S/C29H41F2N3O6S/c1-4-6-10-41(38,39)19-26(33-28(36)18-40-3)29(37)34-25(14-22-12-23(30)15-24(31)13-22)27(35)17-32-16-21-9-7-8-20(5-2)11-21/h7-9,11-13,15,25-27,32,35H,4-6,10,14,16-19H2,1-3H3,(H,33,36)(H,34,37)/t25-,26+,27+/m0/s1.
What are the key properties of (2S)-3-butylsulfonyl-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-[(2-methoxyacetyl)amino]propanamide?
(2S)-3-butylsulfonyl-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-[(2-methoxyacetyl)amino]propanamide has a molecular weight of 597.73 g/mol, XLogP of 2.05, 18 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-butylsulfonyl-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-[(2-methoxyacetyl)amino]propanamide is sourced from PubChem (CID 10167550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).