(2S,4R)-2-butyl-4-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-6-(4-thiophen-3-ylphenyl)hexanoic acid

C28H40N2O4S — CID 10839119

IUPAC(2S,4R)-2-butyl-4-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-6-(4-thiophen-3-ylphenyl)hexanoic acid
SMILESCCCC[C@@H](C[C@@H](CCc1ccc(-c2ccsc2)cc1)C(=O)N[C@H](C(=O)NC)C(C)(C)C)C(=O)O
InChIInChI=1S/C28H40N2O4S/c1-6-7-8-22(27(33)34)17-21(25(31)30-24(26(32)29-5)28(2,3)4)14-11-19-9-12-20(13-10-19)23-15-16-35-18-23/h9-10,12-13,15-16,18,21-22,24H,6-8,11,14,17H2,1-5H3,(H,29,32)(H,30,31)(H,33,34)/t21-,22+,24-/m1/s1
InChIKeyVJWLZKPUWHPGDN-AOHZBQACSA-N
MW500.71 g/mol
LogP5.52
Rot. Bonds13

About (2S,4R)-2-butyl-4-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-6-(4-thiophen-3-ylphenyl)hexanoic acid

(2S,4R)-2-butyl-4-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-6-(4-thiophen-3-ylphenyl)hexanoic acid (PubChem CID 10839119) has the molecular formula C28H40N2O4S and a molecular weight of 500.71 g/mol. Its IUPAC name is (2S,4R)-2-butyl-4-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-6-(4-thiophen-3-ylphenyl)hexanoic acid.

Molecular Properties

Compound Name(2S,4R)-2-butyl-4-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-6-(4-thiophen-3-ylphenyl)hexanoic acid
PubChem CID10839119
Molecular FormulaC28H40N2O4S
Molecular Weight500.71 g/mol
Exact Mass500.27
IUPAC Name(2S,4R)-2-butyl-4-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-6-(4-thiophen-3-ylphenyl)hexanoic acid
SMILESCCCC[C@@H](C[C@@H](CCc1ccc(-c2ccsc2)cc1)C(=O)N[C@H](C(=O)NC)C(C)(C)C)C(=O)O
InChIInChI=1S/C28H40N2O4S/c1-6-7-8-22(27(33)34)17-21(25(31)30-24(26(32)29-5)28(2,3)4)14-11-19-9-12-20(13-10-19)23-15-16-35-18-23/h9-10,12-13,15-16,18,21-22,24H,6-8,11,14,17H2,1-5H3,(H,29,32)(H,30,31)(H,33,34)/t21-,22+,24-/m1/s1
InChIKeyVJWLZKPUWHPGDN-AOHZBQACSA-N
XLogP5.52
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.71
LogP ≤ 55.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2S,4S)-2-butyl-4-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-6-[4-[4-(methylcarbamoyl)phenyl]phenyl]hexanoic acid
CID 135553895
(2S,4R)-2-butyl-4-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-6-[4-(4-formylphenyl)phenyl]hexanoic acid
CID 10554037
(2R,4R)-2-butyl-4-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-6-[4-[3-(trifluoromethyl)phenyl]phenyl]hexanoic acid
CID 135553896
(2S,4R)-2-butyl-4-[[(2S)-3,3-dimethyl-1-oxo-1-(pyridin-4-ylamino)butan-2-yl]carbamoyl]-6-[4-(4-fluorophenyl)phenyl]hexanoic acid
CID 10745725
tert-butyl (2S,4R)-2-butyl-4-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-6-(4-propylphenyl)hexanoate
CID 10839606
tert-butyl (2S,4R)-2-butyl-6-[4-(3,5-dichlorophenyl)phenyl]-4-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]hexanoate
CID 10508107
tert-butyl (2S,4R)-2-butyl-4-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-6-[4-(4-methylsulfonylphenyl)phenyl]hexanoate
CID 10817778
tert-butyl 2-[4-[(3R,5S)-3-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-5-[(2-methylpropan-2-yl)oxycarbonyl]nonyl]phenyl]indole-1-carboxylate
CID 10747185
(3R)-4-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]amino]-4-oxo-3-[3-(4-propylphenyl)pyrrol-1-yl]butanoic acid
CID 54519463
2-[3-(3-tert-butyl-4-phenylphenyl)propyl]-N-[3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxybutanediamide
CID 127044680
(2S,4S)-4-[(2-methylpropan-2-yl)oxycarbonyl]-2-[2-[4-[4-(2H-tetrazol-5-yl)phenyl]phenyl]ethyl]octanoic acid
CID 135756426
benzyl (2R)-3-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-5-methyl-2-propylhexanoate
CID 67913095

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-2-butyl-4-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-6-(4-thiophen-3-ylphenyl)hexanoic acid?
The IUPAC name of (2S,4R)-2-butyl-4-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-6-(4-thiophen-3-ylphenyl)hexanoic acid (CID 10839119) is (2S,4R)-2-butyl-4-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-6-(4-thiophen-3-ylphenyl)hexanoic acid.
What is the SMILES notation for (2S,4R)-2-butyl-4-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-6-(4-thiophen-3-ylphenyl)hexanoic acid?
The canonical SMILES for (2S,4R)-2-butyl-4-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-6-(4-thiophen-3-ylphenyl)hexanoic acid is CCCC[C@@H](C[C@@H](CCc1ccc(-c2ccsc2)cc1)C(=O)N[C@H](C(=O)NC)C(C)(C)C)C(=O)O.
What is the InChIKey of (2S,4R)-2-butyl-4-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-6-(4-thiophen-3-ylphenyl)hexanoic acid?
The InChIKey is VJWLZKPUWHPGDN-AOHZBQACSA-N. The full InChI is InChI=1S/C28H40N2O4S/c1-6-7-8-22(27(33)34)17-21(25(31)30-24(26(32)29-5)28(2,3)4)14-11-19-9-12-20(13-10-19)23-15-16-35-18-23/h9-10,12-13,15-16,18,21-22,24H,6-8,11,14,17H2,1-5H3,(H,29,32)(H,30,31)(H,33,34)/t21-,22+,24-/m1/s1.
What are the key properties of (2S,4R)-2-butyl-4-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-6-(4-thiophen-3-ylphenyl)hexanoic acid?
(2S,4R)-2-butyl-4-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-6-(4-thiophen-3-ylphenyl)hexanoic acid has a molecular weight of 500.71 g/mol, XLogP of 5.52, 13 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-2-butyl-4-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-6-(4-thiophen-3-ylphenyl)hexanoic acid is sourced from PubChem (CID 10839119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).