(2S)-2-[[(2S)-2-(tert-butylsulfanylmethyl)-3-naphthalen-1-ylpropanoyl]amino]-N-[(2S,3R)-3,4-dihydroxy-1-phenyl-5-[(2S)-2-(trifluoromethyl)piperidin-1-yl]pentan-2-yl]-3-methylbutanamide

C40H54F3N3O4S — CID 146816810

IUPAC(2S)-2-[[(2S)-2-(tert-butylsulfanylmethyl)-3-naphthalen-1-ylpropanoyl]amino]-N-[(2S,3R)-3,4-dihydroxy-1-phenyl-5-[(2S)-2-(trifluoromethyl)piperidin-1-yl]pentan-2-yl]-3-methylbutanamide
SMILESCC(C)[C@H](NC(=O)[C@@H](CSC(C)(C)C)Cc1cccc2ccccc12)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C(O)CN1CCCC[C@H]1C(F)(F)F
InChIInChI=1S/C40H54F3N3O4S/c1-26(2)35(45-37(49)30(25-51-39(3,4)5)23-29-18-13-17-28-16-9-10-19-31(28)29)38(50)44-32(22-27-14-7-6-8-15-27)36(48)33(47)24-46-21-12-11-20-34(46)40(41,42)43/h6-10,13-19,26,30,32-36,47-48H,11-12,20-25H2,1-5H3,(H,44,50)(H,45,49)/t30-,32+,33?,34+,35+,36-/m1/s1
InChIKeySBGJAKNVLPKWIO-VBNUECCASA-N
MW729.95 g/mol
LogP6.54
Rot. Bonds15

About (2S)-2-[[(2S)-2-(tert-butylsulfanylmethyl)-3-naphthalen-1-ylpropanoyl]amino]-N-[(2S,3R)-3,4-dihydroxy-1-phenyl-5-[(2S)-2-(trifluoromethyl)piperidin-1-yl]pentan-2-yl]-3-methylbutanamide

(2S)-2-[[(2S)-2-(tert-butylsulfanylmethyl)-3-naphthalen-1-ylpropanoyl]amino]-N-[(2S,3R)-3,4-dihydroxy-1-phenyl-5-[(2S)-2-(trifluoromethyl)piperidin-1-yl]pentan-2-yl]-3-methylbutanamide (PubChem CID 146816810) has the molecular formula C40H54F3N3O4S and a molecular weight of 729.95 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-(tert-butylsulfanylmethyl)-3-naphthalen-1-ylpropanoyl]amino]-N-[(2S,3R)-3,4-dihydroxy-1-phenyl-5-[(2S)-2-(trifluoromethyl)piperidin-1-yl]pentan-2-yl]-3-methylbutanamide.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-(tert-butylsulfanylmethyl)-3-naphthalen-1-ylpropanoyl]amino]-N-[(2S,3R)-3,4-dihydroxy-1-phenyl-5-[(2S)-2-(trifluoromethyl)piperidin-1-yl]pentan-2-yl]-3-methylbutanamide
PubChem CID146816810
Molecular FormulaC40H54F3N3O4S
Molecular Weight729.95 g/mol
Exact Mass729.38
IUPAC Name(2S)-2-[[(2S)-2-(tert-butylsulfanylmethyl)-3-naphthalen-1-ylpropanoyl]amino]-N-[(2S,3R)-3,4-dihydroxy-1-phenyl-5-[(2S)-2-(trifluoromethyl)piperidin-1-yl]pentan-2-yl]-3-methylbutanamide
SMILESCC(C)[C@H](NC(=O)[C@@H](CSC(C)(C)C)Cc1cccc2ccccc12)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C(O)CN1CCCC[C@H]1C(F)(F)F
InChIInChI=1S/C40H54F3N3O4S/c1-26(2)35(45-37(49)30(25-51-39(3,4)5)23-29-18-13-17-28-16-9-10-19-31(28)29)38(50)44-32(22-27-14-7-6-8-15-27)36(48)33(47)24-46-21-12-11-20-34(46)40(41,42)43/h6-10,13-19,26,30,32-36,47-48H,11-12,20-25H2,1-5H3,(H,44,50)(H,45,49)/t30-,32+,33?,34+,35+,36-/m1/s1
InChIKeySBGJAKNVLPKWIO-VBNUECCASA-N
XLogP6.54
TPSA101.90 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500729.95
LogP ≤ 56.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (2S)-2-[[(2S)-2-(tert-butylsulfanylmethyl)-3-naphthalen-1-ylpropanoyl]amino]-N-[(2S,3R)-3,4-dihydroxy-1-phenyl-5-[(2S)-2-(trifluoromethyl)piperidin-1-yl]pentan-2-yl]-3-methylbutanamide with MolForge

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Related Compounds

(2S)-2-[[(2R)-2-(tert-butylsulfonylmethyl)-3-naphthalen-1-ylpropanoyl]amino]-N-[(2S,3R,4R,5S)-5-[[(2S)-2-[[(2R)-2-(tert-butylsulfonylmethyl)-3-naphthalen-1-ylpropanoyl]amino]-3-methylpentanoyl]amino]-3,4-dihydroxy-1,6-diphenylhexan-2-yl]-3-methylpentanamide
CID 50897026
tert-butyl N-[(2S)-4-amino-1-[[(2S,3S)-3-hydroxy-1-phenyl-4-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]butan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamate
CID 57096217
2-(tert-butylsulfanylmethyl)-3-naphthalen-1-ylpropanoic acid
CID 23212908
(2S)-2-acetamido-N-[(2S)-1-[(3,4-dihydroxy-1,5-diphenylpentan-2-yl)amino]-3-methyl-1-oxobutan-2-yl]-3-methylbutanamide
CID 54254999
(2S)-1-[(2R,3S)-3-[[(2S)-2-amino-3-methylbutanoyl]amino]-2-hydroxy-4-phenylbutyl]-N-tert-butylpiperidine-2-carboxamide
CID 10837115
(2S,3S)-3-amino-4-phenyl-1-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]butan-2-ol;dihydrochloride
CID 86748768
(2S,4R)-N-tert-butyl-1-[(2R,3S)-2-hydroxy-3-[[(2S)-3-methyl-2-(naphthalene-2-carbonylamino)butanoyl]amino]-4-phenylbutyl]-4-phenylsulfanylpiperidine-2-carboxamide
CID 503189
(2S)-2-[[(2S)-2-amino-3-cyclohexylpropanoyl]amino]-N-[(2S,3R,4S)-3,4-dihydroxy-6-methyl-1-naphthalen-1-ylheptan-2-yl]-3-methylpentanamide
CID 10415244
N-[(2S)-1-[[(2S,3R)-4-[(2S,4R)-2-(tert-butylcarbamoyl)-4-phenylsulfanylpiperidin-1-yl]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]quinoline-2-carboxamide
CID 503185
(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]-N-[(2S,3R,4R,5S)-5-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]-3,4-dihydroxy-1,6-diphenylhexan-2-yl]-3-methylbutanamide;dihydrochloride
CID 22881800
N-(1-benzylpiperidin-4-yl)-3-methyl-2-[(2-naphthalen-1-ylacetyl)amino]butanamide
CID 17471908
(2S,3S)-2-acetamido-N-[(1R,3S,4S)-4-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-1-cyclohexyl-3-hydroxy-5-phenylpentyl]-3-methylpentanamide
CID 15948846

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-(tert-butylsulfanylmethyl)-3-naphthalen-1-ylpropanoyl]amino]-N-[(2S,3R)-3,4-dihydroxy-1-phenyl-5-[(2S)-2-(trifluoromethyl)piperidin-1-yl]pentan-2-yl]-3-methylbutanamide?
The IUPAC name of (2S)-2-[[(2S)-2-(tert-butylsulfanylmethyl)-3-naphthalen-1-ylpropanoyl]amino]-N-[(2S,3R)-3,4-dihydroxy-1-phenyl-5-[(2S)-2-(trifluoromethyl)piperidin-1-yl]pentan-2-yl]-3-methylbutanamide (CID 146816810) is (2S)-2-[[(2S)-2-(tert-butylsulfanylmethyl)-3-naphthalen-1-ylpropanoyl]amino]-N-[(2S,3R)-3,4-dihydroxy-1-phenyl-5-[(2S)-2-(trifluoromethyl)piperidin-1-yl]pentan-2-yl]-3-methylbutanamide.
What is the SMILES notation for (2S)-2-[[(2S)-2-(tert-butylsulfanylmethyl)-3-naphthalen-1-ylpropanoyl]amino]-N-[(2S,3R)-3,4-dihydroxy-1-phenyl-5-[(2S)-2-(trifluoromethyl)piperidin-1-yl]pentan-2-yl]-3-methylbutanamide?
The canonical SMILES for (2S)-2-[[(2S)-2-(tert-butylsulfanylmethyl)-3-naphthalen-1-ylpropanoyl]amino]-N-[(2S,3R)-3,4-dihydroxy-1-phenyl-5-[(2S)-2-(trifluoromethyl)piperidin-1-yl]pentan-2-yl]-3-methylbutanamide is CC(C)[C@H](NC(=O)[C@@H](CSC(C)(C)C)Cc1cccc2ccccc12)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C(O)CN1CCCC[C@H]1C(F)(F)F.
What is the InChIKey of (2S)-2-[[(2S)-2-(tert-butylsulfanylmethyl)-3-naphthalen-1-ylpropanoyl]amino]-N-[(2S,3R)-3,4-dihydroxy-1-phenyl-5-[(2S)-2-(trifluoromethyl)piperidin-1-yl]pentan-2-yl]-3-methylbutanamide?
The InChIKey is SBGJAKNVLPKWIO-VBNUECCASA-N. The full InChI is InChI=1S/C40H54F3N3O4S/c1-26(2)35(45-37(49)30(25-51-39(3,4)5)23-29-18-13-17-28-16-9-10-19-31(28)29)38(50)44-32(22-27-14-7-6-8-15-27)36(48)33(47)24-46-21-12-11-20-34(46)40(41,42)43/h6-10,13-19,26,30,32-36,47-48H,11-12,20-25H2,1-5H3,(H,44,50)(H,45,49)/t30-,32+,33?,34+,35+,36-/m1/s1.
What are the key properties of (2S)-2-[[(2S)-2-(tert-butylsulfanylmethyl)-3-naphthalen-1-ylpropanoyl]amino]-N-[(2S,3R)-3,4-dihydroxy-1-phenyl-5-[(2S)-2-(trifluoromethyl)piperidin-1-yl]pentan-2-yl]-3-methylbutanamide?
(2S)-2-[[(2S)-2-(tert-butylsulfanylmethyl)-3-naphthalen-1-ylpropanoyl]amino]-N-[(2S,3R)-3,4-dihydroxy-1-phenyl-5-[(2S)-2-(trifluoromethyl)piperidin-1-yl]pentan-2-yl]-3-methylbutanamide has a molecular weight of 729.95 g/mol, XLogP of 6.54, 15 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-(tert-butylsulfanylmethyl)-3-naphthalen-1-ylpropanoyl]amino]-N-[(2S,3R)-3,4-dihydroxy-1-phenyl-5-[(2S)-2-(trifluoromethyl)piperidin-1-yl]pentan-2-yl]-3-methylbutanamide is sourced from PubChem (CID 146816810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).