ethyl (2S,3S)-3-[[(2S)-4-methyl-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylate

C23H33N3O7S — CID 15870704

IUPACethyl (2S,3S)-3-[[(2S)-4-methyl-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylate
SMILESCCOC(=O)[C@H]1O[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)N1CCN(S(=O)(=O)c2ccc(C)cc2)CC1
InChIInChI=1S/C23H33N3O7S/c1-5-32-23(29)20-19(33-20)21(27)24-18(14-15(2)3)22(28)25-10-12-26(13-11-25)34(30,31)17-8-6-16(4)7-9-17/h6-9,15,18-20H,5,10-14H2,1-4H3,(H,24,27)/t18-,19-,20-/m0/s1
InChIKeyPRYNNZXGTLROEI-UFYCRDLUSA-N
MW495.60 g/mol
LogP0.69
Rot. Bonds9

About ethyl (2S,3S)-3-[[(2S)-4-methyl-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylate

ethyl (2S,3S)-3-[[(2S)-4-methyl-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylate (PubChem CID 15870704) has the molecular formula C23H33N3O7S and a molecular weight of 495.60 g/mol. Its IUPAC name is ethyl (2S,3S)-3-[[(2S)-4-methyl-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylate.

Molecular Properties

Compound Nameethyl (2S,3S)-3-[[(2S)-4-methyl-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylate
PubChem CID15870704
Molecular FormulaC23H33N3O7S
Molecular Weight495.60 g/mol
Exact Mass495.20
IUPAC Nameethyl (2S,3S)-3-[[(2S)-4-methyl-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylate
SMILESCCOC(=O)[C@H]1O[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)N1CCN(S(=O)(=O)c2ccc(C)cc2)CC1
InChIInChI=1S/C23H33N3O7S/c1-5-32-23(29)20-19(33-20)21(27)24-18(14-15(2)3)22(28)25-10-12-26(13-11-25)34(30,31)17-8-6-16(4)7-9-17/h6-9,15,18-20H,5,10-14H2,1-4H3,(H,24,27)/t18-,19-,20-/m0/s1
InChIKeyPRYNNZXGTLROEI-UFYCRDLUSA-N
XLogP0.69
TPSA125.62 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.60
LogP ≤ 50.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-[[4-methyl-1-oxo-1-[4-(3-phenylprop-2-enyl)piperazin-1-yl]pentan-2-yl]carbamoyl]oxirane-2-carboxylate
CID 57207049
[(2S)-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-4-methyl-1-oxopentan-2-yl]urea
CID 9204321
2-methyl-N-[4-methyl-1-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]-1-oxopentan-2-yl]benzamide
CID 43054523
2-N-hydroxy-3-N-[1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-1-oxohexan-3-yl]oxirane-2,3-dicarboxamide
CID 18545095
ethyl 4-(4-methylphenyl)sulfonyl-1,4-diazepane-1-carboxylate
CID 110799188
(2R)-2-methyl-1-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]butan-1-one
CID 93239817
ethyl 4-methyl-2-[[(3R)-4-(4-methylphenyl)sulfonyl-1,1-dioxo-1,4-thiazinane-3-carbonyl]amino]pentanoate
CID 69417125
4-(4-methylphenyl)sulfonyl-N-(2-methylpropyl)piperazine-1-carboxamide
CID 9266280
4-methyl-N-[(2S)-4-methyl-1-oxo-1-pyrrolidin-1-ylpentan-2-yl]benzenesulfonamide
CID 25271984
2-ethyl-1-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]butan-1-one
CID 110797979
ethyl 4-[(2R)-2-[[1-(benzenesulfonyl)piperidine-4-carbonyl]amino]propanoyl]piperazine-1-carboxylate
CID 124651126
methyl 4-methyl-2-[[1-[2-[(4-methylphenyl)sulfonylamino]propanoyl]piperidine-4-carbonyl]amino]pentanoate
CID 3528929

Frequently Asked Questions

What is the IUPAC name of ethyl (2S,3S)-3-[[(2S)-4-methyl-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylate?
The IUPAC name of ethyl (2S,3S)-3-[[(2S)-4-methyl-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylate (CID 15870704) is ethyl (2S,3S)-3-[[(2S)-4-methyl-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylate.
What is the SMILES notation for ethyl (2S,3S)-3-[[(2S)-4-methyl-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylate?
The canonical SMILES for ethyl (2S,3S)-3-[[(2S)-4-methyl-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylate is CCOC(=O)[C@H]1O[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)N1CCN(S(=O)(=O)c2ccc(C)cc2)CC1.
What is the InChIKey of ethyl (2S,3S)-3-[[(2S)-4-methyl-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylate?
The InChIKey is PRYNNZXGTLROEI-UFYCRDLUSA-N. The full InChI is InChI=1S/C23H33N3O7S/c1-5-32-23(29)20-19(33-20)21(27)24-18(14-15(2)3)22(28)25-10-12-26(13-11-25)34(30,31)17-8-6-16(4)7-9-17/h6-9,15,18-20H,5,10-14H2,1-4H3,(H,24,27)/t18-,19-,20-/m0/s1.
What are the key properties of ethyl (2S,3S)-3-[[(2S)-4-methyl-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylate?
ethyl (2S,3S)-3-[[(2S)-4-methyl-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylate has a molecular weight of 495.60 g/mol, XLogP of 0.69, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,3S)-3-[[(2S)-4-methyl-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylate is sourced from PubChem (CID 15870704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).