[(2R)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] (2S)-2-[(4-chlorobenzoyl)amino]-4-methylsulfanylbutanoate

C23H25ClN2O4S — CID 41044446

IUPAC[(2R)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] (2S)-2-[(4-chlorobenzoyl)amino]-4-methylsulfanylbutanoate
SMILESCSCC[C@H](NC(=O)c1ccc(Cl)cc1)C(=O)O[C@H](C)C(=O)N1CCc2ccccc21
InChIInChI=1S/C23H25ClN2O4S/c1-15(22(28)26-13-11-16-5-3-4-6-20(16)26)30-23(29)19(12-14-31-2)25-21(27)17-7-9-18(24)10-8-17/h3-10,15,19H,11-14H2,1-2H3,(H,25,27)/t15-,19+/m1/s1
InChIKeyJVLPMGBKWYZLCS-BEFAXECRSA-N
MW460.98 g/mol
LogP3.71
Rot. Bonds8

About [(2R)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] (2S)-2-[(4-chlorobenzoyl)amino]-4-methylsulfanylbutanoate

[(2R)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] (2S)-2-[(4-chlorobenzoyl)amino]-4-methylsulfanylbutanoate (PubChem CID 41044446) has the molecular formula C23H25ClN2O4S and a molecular weight of 460.98 g/mol. Its IUPAC name is [(2R)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] (2S)-2-[(4-chlorobenzoyl)amino]-4-methylsulfanylbutanoate.

Molecular Properties

Compound Name[(2R)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] (2S)-2-[(4-chlorobenzoyl)amino]-4-methylsulfanylbutanoate
PubChem CID41044446
Molecular FormulaC23H25ClN2O4S
Molecular Weight460.98 g/mol
Exact Mass460.12
IUPAC Name[(2R)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] (2S)-2-[(4-chlorobenzoyl)amino]-4-methylsulfanylbutanoate
SMILESCSCC[C@H](NC(=O)c1ccc(Cl)cc1)C(=O)O[C@H](C)C(=O)N1CCc2ccccc21
InChIInChI=1S/C23H25ClN2O4S/c1-15(22(28)26-13-11-16-5-3-4-6-20(16)26)30-23(29)19(12-14-31-2)25-21(27)17-7-9-18(24)10-8-17/h3-10,15,19H,11-14H2,1-2H3,(H,25,27)/t15-,19+/m1/s1
InChIKeyJVLPMGBKWYZLCS-BEFAXECRSA-N
XLogP3.71
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.98
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(2R)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] (2S)-2-[(4-chlorobenzoyl)amino]-4-methylsulfanylbutanoate with MolForge

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Launch Full Analysis

Related Compounds

[(2R)-1-amino-1-oxopropan-2-yl] (2S)-2-[(4-chlorobenzoyl)amino]-4-methylsulfanylbutanoate
CID 7939772
[(2S)-1-[4-(furan-2-carbonyl)piperazin-1-yl]-1-oxopropan-2-yl] (2S)-2-[(4-chlorobenzoyl)amino]-4-methylsulfanylbutanoate
CID 25409160
[1-(carbamoylamino)-1-oxopropan-2-yl] 2-[(4-chlorobenzoyl)amino]-4-methylsulfanylbutanoate
CID 3994414
[1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 2-(4-chlorobenzoyl)benzoate
CID 16540390
[(S)-(4-chlorophenyl)-phenylmethyl] (2R)-2-benzamido-4-methylsulfanylbutanoate
CID 2123657
benzyl (2R)-2-[(4-chlorobenzoyl)amino]-4-methylsulfanylbutanoate
CID 7906609
(2-oxo-2-pyrrolidin-1-ylethyl) (2R)-2-[(4-chlorobenzoyl)amino]-4-methylsulfanylbutanoate
CID 7906627
(2-amino-2-oxoethyl) (2R)-2-[(4-chlorobenzoyl)amino]-4-methylsulfanylbutanoate
CID 7939780
[(2S)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 2-benzamidoacetate
CID 7783234
[(2S)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 2,5-dichlorobenzoate
CID 2661564
[(2S)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 2-amino-4-chlorobenzoate
CID 2661506
[(2S)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] benzoate
CID 2661512

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] (2S)-2-[(4-chlorobenzoyl)amino]-4-methylsulfanylbutanoate?
The IUPAC name of [(2R)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] (2S)-2-[(4-chlorobenzoyl)amino]-4-methylsulfanylbutanoate (CID 41044446) is [(2R)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] (2S)-2-[(4-chlorobenzoyl)amino]-4-methylsulfanylbutanoate.
What is the SMILES notation for [(2R)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] (2S)-2-[(4-chlorobenzoyl)amino]-4-methylsulfanylbutanoate?
The canonical SMILES for [(2R)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] (2S)-2-[(4-chlorobenzoyl)amino]-4-methylsulfanylbutanoate is CSCC[C@H](NC(=O)c1ccc(Cl)cc1)C(=O)O[C@H](C)C(=O)N1CCc2ccccc21.
What is the InChIKey of [(2R)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] (2S)-2-[(4-chlorobenzoyl)amino]-4-methylsulfanylbutanoate?
The InChIKey is JVLPMGBKWYZLCS-BEFAXECRSA-N. The full InChI is InChI=1S/C23H25ClN2O4S/c1-15(22(28)26-13-11-16-5-3-4-6-20(16)26)30-23(29)19(12-14-31-2)25-21(27)17-7-9-18(24)10-8-17/h3-10,15,19H,11-14H2,1-2H3,(H,25,27)/t15-,19+/m1/s1.
What are the key properties of [(2R)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] (2S)-2-[(4-chlorobenzoyl)amino]-4-methylsulfanylbutanoate?
[(2R)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] (2S)-2-[(4-chlorobenzoyl)amino]-4-methylsulfanylbutanoate has a molecular weight of 460.98 g/mol, XLogP of 3.71, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] (2S)-2-[(4-chlorobenzoyl)amino]-4-methylsulfanylbutanoate is sourced from PubChem (CID 41044446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).