[(2S)-1-[4-(furan-2-carbonyl)piperazin-1-yl]-1-oxopropan-2-yl] (2S)-2-[(4-chlorobenzoyl)amino]-4-methylsulfanylbutanoate

C24H28ClN3O6S — CID 25409160

IUPAC[(2S)-1-[4-(furan-2-carbonyl)piperazin-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)N1CCN(C(=O)c2ccco2)CC1
InChIInChI=1S/C24H28ClN3O6S/c1-16(22(30)27-10-12-28(13-11-27)23(31)20-4-3-14-33-20)34-24(32)19(9-15-35-2)26-21(29)17-5-7-18(25)8-6-17/h3-8,14,16,19H,9-13,15H2,1-2H3,(H,26,29)/t16-,19-/m0/s1
InChIKeyVNWBAEVBWFWGKT-LPHOPBHVSA-N
MW522.02 g/mol
LogP2.70
Rot. Bonds9

About [(2S)-1-[4-(furan-2-carbonyl)piperazin-1-yl]-1-oxopropan-2-yl] (2S)-2-[(4-chlorobenzoyl)amino]-4-methylsulfanylbutanoate

[(2S)-1-[4-(furan-2-carbonyl)piperazin-1-yl]-1-oxopropan-2-yl] (2S)-2-[(4-chlorobenzoyl)amino]-4-methylsulfanylbutanoate (PubChem CID 25409160) has the molecular formula C24H28ClN3O6S and a molecular weight of 522.02 g/mol. Its IUPAC name is [(2S)-1-[4-(furan-2-carbonyl)piperazin-1-yl]-1-oxopropan-2-yl] (2S)-2-[(4-chlorobenzoyl)amino]-4-methylsulfanylbutanoate.

Molecular Properties

Compound Name[(2S)-1-[4-(furan-2-carbonyl)piperazin-1-yl]-1-oxopropan-2-yl] (2S)-2-[(4-chlorobenzoyl)amino]-4-methylsulfanylbutanoate
PubChem CID25409160
Molecular FormulaC24H28ClN3O6S
Molecular Weight522.02 g/mol
Exact Mass521.14
IUPAC Name[(2S)-1-[4-(furan-2-carbonyl)piperazin-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)N1CCN(C(=O)c2ccco2)CC1
InChIInChI=1S/C24H28ClN3O6S/c1-16(22(30)27-10-12-28(13-11-27)23(31)20-4-3-14-33-20)34-24(32)19(9-15-35-2)26-21(29)17-5-7-18(25)8-6-17/h3-8,14,16,19H,9-13,15H2,1-2H3,(H,26,29)/t16-,19-/m0/s1
InChIKeyVNWBAEVBWFWGKT-LPHOPBHVSA-N
XLogP2.70
TPSA109.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.02
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2,4-dichloro-N-[1-[4-(furan-2-carbonyl)piperazin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 55344967
[(2R)-1-amino-1-oxopropan-2-yl] (2S)-2-[(4-chlorobenzoyl)amino]-4-methylsulfanylbutanoate
CID 7939772
[(2R)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] (2S)-2-[(4-chlorobenzoyl)amino]-4-methylsulfanylbutanoate
CID 41044446
[1-(carbamoylamino)-1-oxopropan-2-yl] 2-[(4-chlorobenzoyl)amino]-4-methylsulfanylbutanoate
CID 3994414
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
tert-butyl 4-[2-(furan-2-carbonylamino)-4-methylsulfanylbutanoyl]piperazine-1-carboxylate
CID 46533009
N-[(1R)-1-(benzenesulfonyl)-2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl]-4-chlorobenzamide
CID 51858041
[1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] 2-[(2,4-dichlorobenzoyl)amino]-4-methylsulfanylbutanoate
CID 24980200
(2-amino-2-oxoethyl) (2R)-2-[(4-chlorobenzoyl)amino]-4-methylsulfanylbutanoate
CID 7939780
[(S)-(4-chlorophenyl)-phenylmethyl] (2R)-2-benzamido-4-methylsulfanylbutanoate
CID 2123657
4-tert-butyl-N-[(2S)-1-[4-(furan-2-carbonyl)piperazin-1-yl]-1-oxopropan-2-yl]benzamide
CID 38911698

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[4-(furan-2-carbonyl)piperazin-1-yl]-1-oxopropan-2-yl] (2S)-2-[(4-chlorobenzoyl)amino]-4-methylsulfanylbutanoate?
The IUPAC name of [(2S)-1-[4-(furan-2-carbonyl)piperazin-1-yl]-1-oxopropan-2-yl] (2S)-2-[(4-chlorobenzoyl)amino]-4-methylsulfanylbutanoate (CID 25409160) is [(2S)-1-[4-(furan-2-carbonyl)piperazin-1-yl]-1-oxopropan-2-yl] (2S)-2-[(4-chlorobenzoyl)amino]-4-methylsulfanylbutanoate.
What is the SMILES notation for [(2S)-1-[4-(furan-2-carbonyl)piperazin-1-yl]-1-oxopropan-2-yl] (2S)-2-[(4-chlorobenzoyl)amino]-4-methylsulfanylbutanoate?
The canonical SMILES for [(2S)-1-[4-(furan-2-carbonyl)piperazin-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)N1CCN(C(=O)c2ccco2)CC1.
What is the InChIKey of [(2S)-1-[4-(furan-2-carbonyl)piperazin-1-yl]-1-oxopropan-2-yl] (2S)-2-[(4-chlorobenzoyl)amino]-4-methylsulfanylbutanoate?
The InChIKey is VNWBAEVBWFWGKT-LPHOPBHVSA-N. The full InChI is InChI=1S/C24H28ClN3O6S/c1-16(22(30)27-10-12-28(13-11-27)23(31)20-4-3-14-33-20)34-24(32)19(9-15-35-2)26-21(29)17-5-7-18(25)8-6-17/h3-8,14,16,19H,9-13,15H2,1-2H3,(H,26,29)/t16-,19-/m0/s1.
What are the key properties of [(2S)-1-[4-(furan-2-carbonyl)piperazin-1-yl]-1-oxopropan-2-yl] (2S)-2-[(4-chlorobenzoyl)amino]-4-methylsulfanylbutanoate?
[(2S)-1-[4-(furan-2-carbonyl)piperazin-1-yl]-1-oxopropan-2-yl] (2S)-2-[(4-chlorobenzoyl)amino]-4-methylsulfanylbutanoate has a molecular weight of 522.02 g/mol, XLogP of 2.70, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[4-(furan-2-carbonyl)piperazin-1-yl]-1-oxopropan-2-yl] (2S)-2-[(4-chlorobenzoyl)amino]-4-methylsulfanylbutanoate is sourced from PubChem (CID 25409160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).