methyl (2S)-1-[(2R)-2-(ethoxycarbonylamino)-3-methyl-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfanylbutanoyl]pyrrolidine-2-carboxylate

C20H34N2O7S — CID 57276493

IUPACmethyl (2S)-1-[(2R)-2-(ethoxycarbonylamino)-3-methyl-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfanylbutanoyl]pyrrolidine-2-carboxylate
SMILESCCOC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)OC)C(C)(C)SCC(=O)OC(C)(C)C
InChIInChI=1S/C20H34N2O7S/c1-8-28-18(26)21-15(16(24)22-11-9-10-13(22)17(25)27-7)20(5,6)30-12-14(23)29-19(2,3)4/h13,15H,8-12H2,1-7H3,(H,21,26)/t13-,15+/m0/s1
InChIKeyMVKLRNIVJQSXOG-DZGCQCFKSA-N
MW446.57 g/mol
LogP2.12
Rot. Bonds8

About methyl (2S)-1-[(2R)-2-(ethoxycarbonylamino)-3-methyl-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfanylbutanoyl]pyrrolidine-2-carboxylate

methyl (2S)-1-[(2R)-2-(ethoxycarbonylamino)-3-methyl-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfanylbutanoyl]pyrrolidine-2-carboxylate (PubChem CID 57276493) has the molecular formula C20H34N2O7S and a molecular weight of 446.57 g/mol. Its IUPAC name is methyl (2S)-1-[(2R)-2-(ethoxycarbonylamino)-3-methyl-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfanylbutanoyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S)-1-[(2R)-2-(ethoxycarbonylamino)-3-methyl-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfanylbutanoyl]pyrrolidine-2-carboxylate
PubChem CID57276493
Molecular FormulaC20H34N2O7S
Molecular Weight446.57 g/mol
Exact Mass446.21
IUPAC Namemethyl (2S)-1-[(2R)-2-(ethoxycarbonylamino)-3-methyl-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfanylbutanoyl]pyrrolidine-2-carboxylate
SMILESCCOC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)OC)C(C)(C)SCC(=O)OC(C)(C)C
InChIInChI=1S/C20H34N2O7S/c1-8-28-18(26)21-15(16(24)22-11-9-10-13(22)17(25)27-7)20(5,6)30-12-14(23)29-19(2,3)4/h13,15H,8-12H2,1-7H3,(H,21,26)/t13-,15+/m0/s1
InChIKeyMVKLRNIVJQSXOG-DZGCQCFKSA-N
XLogP2.12
TPSA111.24 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.57
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

methyl 1-[(2R)-2-(ethoxycarbonylamino)-3-methyl-3-propan-2-ylsulfanylbutanoyl]pyrrolidine-2-carboxylate
CID 70086645
ethyl 1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carboxylate
CID 143105469
methyl 1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidine-2-carboxylate
CID 18928254
methyl (2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidine-2-carboxylate
CID 139066167
methyl (2S)-1-[(2R)-3-[[(2R)-3-[(2S)-2-methoxycarbonylpyrrolidin-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]disulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidine-2-carboxylate
CID 53343835
methyl 1-[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidine-2-carboxylate
CID 73191266
ethyl N-[1-[2-[(4-aminocyclohexyl)methylcarbamoyl]pyrrolidin-1-yl]-3-cyclopentylsulfanyl-3-methyl-1-oxobutan-2-yl]carbamate
CID 21202174
ethyl (2R)-1-[(2S)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidine-2-carboxylate
CID 10426764
ethyl N-[(2S)-1-[(2S)-2-[(4-carbamimidoylcyclohexyl)methylcarbamoyl]pyrrolidin-1-yl]-3-methyl-3-(2-methylpropylsulfanyl)-1-oxobutan-2-yl]carbamate
CID 70022610
methyl (2S)-1-[(2S,3R)-3-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carboxylate
CID 175132001
tert-butyl N-[1-(2-acetylpyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]carbamate;ethane;propane
CID 142573065
2-O-tert-butyl 1-O-ethyl (2R)-pyrrolidine-1,2-dicarboxylate
CID 66902636

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-1-[(2R)-2-(ethoxycarbonylamino)-3-methyl-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfanylbutanoyl]pyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S)-1-[(2R)-2-(ethoxycarbonylamino)-3-methyl-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfanylbutanoyl]pyrrolidine-2-carboxylate (CID 57276493) is methyl (2S)-1-[(2R)-2-(ethoxycarbonylamino)-3-methyl-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfanylbutanoyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S)-1-[(2R)-2-(ethoxycarbonylamino)-3-methyl-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfanylbutanoyl]pyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S)-1-[(2R)-2-(ethoxycarbonylamino)-3-methyl-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfanylbutanoyl]pyrrolidine-2-carboxylate is CCOC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)OC)C(C)(C)SCC(=O)OC(C)(C)C.
What is the InChIKey of methyl (2S)-1-[(2R)-2-(ethoxycarbonylamino)-3-methyl-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfanylbutanoyl]pyrrolidine-2-carboxylate?
The InChIKey is MVKLRNIVJQSXOG-DZGCQCFKSA-N. The full InChI is InChI=1S/C20H34N2O7S/c1-8-28-18(26)21-15(16(24)22-11-9-10-13(22)17(25)27-7)20(5,6)30-12-14(23)29-19(2,3)4/h13,15H,8-12H2,1-7H3,(H,21,26)/t13-,15+/m0/s1.
What are the key properties of methyl (2S)-1-[(2R)-2-(ethoxycarbonylamino)-3-methyl-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfanylbutanoyl]pyrrolidine-2-carboxylate?
methyl (2S)-1-[(2R)-2-(ethoxycarbonylamino)-3-methyl-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfanylbutanoyl]pyrrolidine-2-carboxylate has a molecular weight of 446.57 g/mol, XLogP of 2.12, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-1-[(2R)-2-(ethoxycarbonylamino)-3-methyl-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfanylbutanoyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 57276493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).