(2-methoxy-2-oxoethyl) (2S)-1-[2-[[(2R)-1-ethoxy-3-heptylsulfanyl-1-oxopropan-2-yl]amino]propanoyl]pyrrolidine-2-carboxylate

C23H40N2O7S — CID 15598616

IUPAC(2-methoxy-2-oxoethyl) (2S)-1-[2-[[(2R)-1-ethoxy-3-heptylsulfanyl-1-oxopropan-2-yl]amino]propanoyl]pyrrolidine-2-carboxylate
SMILESCCCCCCCSC[C@H](NC(C)C(=O)N1CCC[C@H]1C(=O)OCC(=O)OC)C(=O)OCC
InChIInChI=1S/C23H40N2O7S/c1-5-7-8-9-10-14-33-16-18(22(28)31-6-2)24-17(3)21(27)25-13-11-12-19(25)23(29)32-15-20(26)30-4/h17-19,24H,5-16H2,1-4H3/t17?,18-,19-/m0/s1
InChIKeyOHVHSWZUWSHRQN-MNNMKWMVSA-N
MW488.65 g/mol
LogP2.31
Rot. Bonds16

About (2-methoxy-2-oxoethyl) (2S)-1-[2-[[(2R)-1-ethoxy-3-heptylsulfanyl-1-oxopropan-2-yl]amino]propanoyl]pyrrolidine-2-carboxylate

(2-methoxy-2-oxoethyl) (2S)-1-[2-[[(2R)-1-ethoxy-3-heptylsulfanyl-1-oxopropan-2-yl]amino]propanoyl]pyrrolidine-2-carboxylate (PubChem CID 15598616) has the molecular formula C23H40N2O7S and a molecular weight of 488.65 g/mol. Its IUPAC name is (2-methoxy-2-oxoethyl) (2S)-1-[2-[[(2R)-1-ethoxy-3-heptylsulfanyl-1-oxopropan-2-yl]amino]propanoyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Name(2-methoxy-2-oxoethyl) (2S)-1-[2-[[(2R)-1-ethoxy-3-heptylsulfanyl-1-oxopropan-2-yl]amino]propanoyl]pyrrolidine-2-carboxylate
PubChem CID15598616
Molecular FormulaC23H40N2O7S
Molecular Weight488.65 g/mol
Exact Mass488.26
IUPAC Name(2-methoxy-2-oxoethyl) (2S)-1-[2-[[(2R)-1-ethoxy-3-heptylsulfanyl-1-oxopropan-2-yl]amino]propanoyl]pyrrolidine-2-carboxylate
SMILESCCCCCCCSC[C@H](NC(C)C(=O)N1CCC[C@H]1C(=O)OCC(=O)OC)C(=O)OCC
InChIInChI=1S/C23H40N2O7S/c1-5-7-8-9-10-14-33-16-18(22(28)31-6-2)24-17(3)21(27)25-13-11-12-19(25)23(29)32-15-20(26)30-4/h17-19,24H,5-16H2,1-4H3/t17?,18-,19-/m0/s1
InChIKeyOHVHSWZUWSHRQN-MNNMKWMVSA-N
XLogP2.31
TPSA111.24 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.65
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(2-methoxy-2-oxoethyl) (2S)-1-[2-[[(2R)-1-ethoxy-1-oxo-3-propylsulfanylpropan-2-yl]amino]propanoyl]pyrrolidine-2-carboxylate
CID 15598612
2-methoxyethyl (2S)-1-[(2S)-2-[[(2R)-1-ethoxy-3-heptylsulfanyl-1-oxopropan-2-yl]amino]propanoyl]pyrrolidine-2-carboxylate
CID 70386091
(1-benzylpiperidin-3-yl) (2S)-1-[(2S)-2-[[(2R)-1-ethoxy-3-heptylsulfanyl-1-oxopropan-2-yl]amino]propanoyl]pyrrolidine-2-carboxylate
CID 70385526
(2S)-1-[2-[[1-ethoxy-3-[(2R)-1-ethoxy-1-oxononan-2-yl]sulfanyl-1-oxopropan-2-yl]amino]propanoyl]pyrrolidine-2-carboxylic acid
CID 70446152
(2S)-1-[2-[[(2R)-3-(2-cyclopentylsulfanylethylsulfanyl)-1-ethoxy-1-oxopropan-2-yl]amino]propanoyl]pyrrolidine-2-carboxylic acid
CID 54411849
(2S)-1-[2-[[(2R)-1-ethoxy-3-[1-[(2-methylpropan-2-yl)oxy]-1-oxoheptan-2-yl]sulfanyl-1-oxopropan-2-yl]amino]propanoyl]pyrrolidine-2-carboxylic acid
CID 70446947
(2R)-1-[(2S)-2-[[(2R)-3-benzylsulfanyl-1-ethoxy-1-oxopropan-2-yl]amino]propanoyl]pyrrolidine-2-carboxylic acid;hydrochloride
CID 22841562
(2S)-1-[(2S)-2-[(9-amino-1-ethoxy-1-oxononan-2-yl)amino]propanoyl]pyrrolidine-2-carboxylic acid
CID 70054474
(2S)-1-[(2S)-2-[(1-ethoxy-5-methyl-1-oxohexan-2-yl)amino]propanoyl]pyrrolidine-2-carboxylic acid
CID 22822670
4-[1-[2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]propanoyl]pyrrolidine-2-carbonyl]oxybutyl 1-[2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]propanoyl]pyrrolidine-2-carboxylate
CID 18720456
tert-butyl (2S)-1-[(2S)-2-[[(2S)-1-ethoxy-11-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxoundecan-2-yl]amino]propanoyl]pyrrolidine-2-carboxylate
CID 14723813
(2S)-1-[(2S)-2-[(1-ethoxy-1-oxopropan-2-yl)amino]propanoyl]pyrrolidine-2-carboxylic acid
CID 70042341

Frequently Asked Questions

What is the IUPAC name of (2-methoxy-2-oxoethyl) (2S)-1-[2-[[(2R)-1-ethoxy-3-heptylsulfanyl-1-oxopropan-2-yl]amino]propanoyl]pyrrolidine-2-carboxylate?
The IUPAC name of (2-methoxy-2-oxoethyl) (2S)-1-[2-[[(2R)-1-ethoxy-3-heptylsulfanyl-1-oxopropan-2-yl]amino]propanoyl]pyrrolidine-2-carboxylate (CID 15598616) is (2-methoxy-2-oxoethyl) (2S)-1-[2-[[(2R)-1-ethoxy-3-heptylsulfanyl-1-oxopropan-2-yl]amino]propanoyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for (2-methoxy-2-oxoethyl) (2S)-1-[2-[[(2R)-1-ethoxy-3-heptylsulfanyl-1-oxopropan-2-yl]amino]propanoyl]pyrrolidine-2-carboxylate?
The canonical SMILES for (2-methoxy-2-oxoethyl) (2S)-1-[2-[[(2R)-1-ethoxy-3-heptylsulfanyl-1-oxopropan-2-yl]amino]propanoyl]pyrrolidine-2-carboxylate is CCCCCCCSC[C@H](NC(C)C(=O)N1CCC[C@H]1C(=O)OCC(=O)OC)C(=O)OCC.
What is the InChIKey of (2-methoxy-2-oxoethyl) (2S)-1-[2-[[(2R)-1-ethoxy-3-heptylsulfanyl-1-oxopropan-2-yl]amino]propanoyl]pyrrolidine-2-carboxylate?
The InChIKey is OHVHSWZUWSHRQN-MNNMKWMVSA-N. The full InChI is InChI=1S/C23H40N2O7S/c1-5-7-8-9-10-14-33-16-18(22(28)31-6-2)24-17(3)21(27)25-13-11-12-19(25)23(29)32-15-20(26)30-4/h17-19,24H,5-16H2,1-4H3/t17?,18-,19-/m0/s1.
What are the key properties of (2-methoxy-2-oxoethyl) (2S)-1-[2-[[(2R)-1-ethoxy-3-heptylsulfanyl-1-oxopropan-2-yl]amino]propanoyl]pyrrolidine-2-carboxylate?
(2-methoxy-2-oxoethyl) (2S)-1-[2-[[(2R)-1-ethoxy-3-heptylsulfanyl-1-oxopropan-2-yl]amino]propanoyl]pyrrolidine-2-carboxylate has a molecular weight of 488.65 g/mol, XLogP of 2.31, 16 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methoxy-2-oxoethyl) (2S)-1-[2-[[(2R)-1-ethoxy-3-heptylsulfanyl-1-oxopropan-2-yl]amino]propanoyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 15598616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).