2-[(3S,5S)-5-[(3-methoxycarbonyl-5-prop-2-enoxycarbonylphenyl)carbamoyl]-1-prop-2-enoxycarbonylpyrrolidin-3-yl]ethanethioic S-acid

C23H26N2O8S — CID 54032711

IUPAC2-[(3S,5S)-5-[(3-methoxycarbonyl-5-prop-2-enoxycarbonylphenyl)carbamoyl]-1-prop-2-enoxycarbonylpyrrolidin-3-yl]ethanethioic S-acid
SMILESC=CCOC(=O)c1cc(NC(=O)[C@@H]2C[C@@H](CC(=O)S)CN2C(=O)OCC=C)cc(C(=O)OC)c1
InChIInChI=1S/C23H26N2O8S/c1-4-6-32-22(29)16-10-15(21(28)31-3)11-17(12-16)24-20(27)18-8-14(9-19(26)34)13-25(18)23(30)33-7-5-2/h4-5,10-12,14,18H,1-2,6-9,13H2,3H3,(H,24,27)(H,26,34)/t14-,18-/m0/s1
InChIKeyLGTAPBGBMDDAEB-KSSFIOAISA-N
MW490.53 g/mol
LogP2.61
Rot. Bonds10

About 2-[(3S,5S)-5-[(3-methoxycarbonyl-5-prop-2-enoxycarbonylphenyl)carbamoyl]-1-prop-2-enoxycarbonylpyrrolidin-3-yl]ethanethioic S-acid

2-[(3S,5S)-5-[(3-methoxycarbonyl-5-prop-2-enoxycarbonylphenyl)carbamoyl]-1-prop-2-enoxycarbonylpyrrolidin-3-yl]ethanethioic S-acid (PubChem CID 54032711) has the molecular formula C23H26N2O8S and a molecular weight of 490.53 g/mol. Its IUPAC name is 2-[(3S,5S)-5-[(3-methoxycarbonyl-5-prop-2-enoxycarbonylphenyl)carbamoyl]-1-prop-2-enoxycarbonylpyrrolidin-3-yl]ethanethioic S-acid.

Molecular Properties

Compound Name2-[(3S,5S)-5-[(3-methoxycarbonyl-5-prop-2-enoxycarbonylphenyl)carbamoyl]-1-prop-2-enoxycarbonylpyrrolidin-3-yl]ethanethioic S-acid
PubChem CID54032711
Molecular FormulaC23H26N2O8S
Molecular Weight490.53 g/mol
Exact Mass490.14
IUPAC Name2-[(3S,5S)-5-[(3-methoxycarbonyl-5-prop-2-enoxycarbonylphenyl)carbamoyl]-1-prop-2-enoxycarbonylpyrrolidin-3-yl]ethanethioic S-acid
SMILESC=CCOC(=O)c1cc(NC(=O)[C@@H]2C[C@@H](CC(=O)S)CN2C(=O)OCC=C)cc(C(=O)OC)c1
InChIInChI=1S/C23H26N2O8S/c1-4-6-32-22(29)16-10-15(21(28)31-3)11-17(12-16)24-20(27)18-8-14(9-19(26)34)13-25(18)23(30)33-7-5-2/h4-5,10-12,14,18H,1-2,6-9,13H2,3H3,(H,24,27)(H,26,34)/t14-,18-/m0/s1
InChIKeyLGTAPBGBMDDAEB-KSSFIOAISA-N
XLogP2.61
TPSA128.31 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.53
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

1-O-methyl 3-O-prop-2-enyl 5-[(1-acetyl-4-acetylsulfanylpyrrolidine-2-carbonyl)amino]benzene-1,3-dicarboxylate
CID 22986145
prop-2-enyl (2S,4S)-4-acetylsulfanyl-2-[(3-prop-2-enoxy-5-prop-2-enoxycarbonylphenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 57186787
dimethyl 5-[[(2S)-1-prop-2-enoxycarbonyl-4-sulfanylpyrrolidin-2-yl]methylcarbamoyl]benzene-1,3-dicarboxylate
CID 59955290
prop-2-enyl (2S,4S)-4-acetylsulfanyl-2-[(2-prop-2-enoxy-4-prop-2-enoxycarbonylphenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 56974068
dimethyl 5-[(3-aminocyclopentanecarbonyl)amino]benzene-1,3-dicarboxylate
CID 119673682
dimethyl 5-[(2-cyclohexylacetyl)amino]benzene-1,3-dicarboxylate
CID 46798654
dimethyl 5-[[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]acetyl]amino]benzene-1,3-dicarboxylate
CID 8904739
dimethyl 5-[[5-[3,5-bis(methoxycarbonyl)anilino]-5-oxopentanoyl]amino]benzene-1,3-dicarboxylate
CID 4100677
prop-2-enyl (2S,4S)-4-ethynyl-2-[(4-methoxycarbonylphenoxy)methyl]pyrrolidine-1-carboxylate
CID 129054971
tert-butyl (2S,4R)-4-hydroxy-2-[(4-methoxycarbonylphenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 59902809
dimethyl 5-[(5-oxo-1-propan-2-ylpyrrolidine-3-carbonyl)amino]benzene-1,3-dicarboxylate
CID 55604851
bis(prop-2-enyl) (2S,4R)-4-hydroxypyrrolidine-1,2-dicarboxylate
CID 139678210

Frequently Asked Questions

What is the IUPAC name of 2-[(3S,5S)-5-[(3-methoxycarbonyl-5-prop-2-enoxycarbonylphenyl)carbamoyl]-1-prop-2-enoxycarbonylpyrrolidin-3-yl]ethanethioic S-acid?
The IUPAC name of 2-[(3S,5S)-5-[(3-methoxycarbonyl-5-prop-2-enoxycarbonylphenyl)carbamoyl]-1-prop-2-enoxycarbonylpyrrolidin-3-yl]ethanethioic S-acid (CID 54032711) is 2-[(3S,5S)-5-[(3-methoxycarbonyl-5-prop-2-enoxycarbonylphenyl)carbamoyl]-1-prop-2-enoxycarbonylpyrrolidin-3-yl]ethanethioic S-acid.
What is the SMILES notation for 2-[(3S,5S)-5-[(3-methoxycarbonyl-5-prop-2-enoxycarbonylphenyl)carbamoyl]-1-prop-2-enoxycarbonylpyrrolidin-3-yl]ethanethioic S-acid?
The canonical SMILES for 2-[(3S,5S)-5-[(3-methoxycarbonyl-5-prop-2-enoxycarbonylphenyl)carbamoyl]-1-prop-2-enoxycarbonylpyrrolidin-3-yl]ethanethioic S-acid is C=CCOC(=O)c1cc(NC(=O)[C@@H]2C[C@@H](CC(=O)S)CN2C(=O)OCC=C)cc(C(=O)OC)c1.
What is the InChIKey of 2-[(3S,5S)-5-[(3-methoxycarbonyl-5-prop-2-enoxycarbonylphenyl)carbamoyl]-1-prop-2-enoxycarbonylpyrrolidin-3-yl]ethanethioic S-acid?
The InChIKey is LGTAPBGBMDDAEB-KSSFIOAISA-N. The full InChI is InChI=1S/C23H26N2O8S/c1-4-6-32-22(29)16-10-15(21(28)31-3)11-17(12-16)24-20(27)18-8-14(9-19(26)34)13-25(18)23(30)33-7-5-2/h4-5,10-12,14,18H,1-2,6-9,13H2,3H3,(H,24,27)(H,26,34)/t14-,18-/m0/s1.
What are the key properties of 2-[(3S,5S)-5-[(3-methoxycarbonyl-5-prop-2-enoxycarbonylphenyl)carbamoyl]-1-prop-2-enoxycarbonylpyrrolidin-3-yl]ethanethioic S-acid?
2-[(3S,5S)-5-[(3-methoxycarbonyl-5-prop-2-enoxycarbonylphenyl)carbamoyl]-1-prop-2-enoxycarbonylpyrrolidin-3-yl]ethanethioic S-acid has a molecular weight of 490.53 g/mol, XLogP of 2.61, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,5S)-5-[(3-methoxycarbonyl-5-prop-2-enoxycarbonylphenyl)carbamoyl]-1-prop-2-enoxycarbonylpyrrolidin-3-yl]ethanethioic S-acid is sourced from PubChem (CID 54032711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).