ditert-butyl (2S,4S,5R)-5-[(1R)-1-acetamido-3-ethyl-2-oxopentyl]-4-prop-1-enylpyrrolidine-1,2-dicarboxylate

C26H44N2O6 — CID 57172565

IUPACditert-butyl (2S,4S,5R)-5-[(1R)-1-acetamido-3-ethyl-2-oxopentyl]-4-prop-1-enylpyrrolidine-1,2-dicarboxylate
SMILESCC=C[C@@H]1C[C@@H](C(=O)OC(C)(C)C)N(C(=O)OC(C)(C)C)[C@H]1[C@@H](NC(C)=O)C(=O)C(CC)CC
InChIInChI=1S/C26H44N2O6/c1-11-14-18-15-19(23(31)33-25(5,6)7)28(24(32)34-26(8,9)10)21(18)20(27-16(4)29)22(30)17(12-2)13-3/h11,14,17-21H,12-13,15H2,1-10H3,(H,27,29)/t18-,19+,20-,21-/m1/s1
InChIKeySNUAEWQYZXCFGT-PLACYPQZSA-N
MW480.65 g/mol
LogP4.41
Rot. Bonds8

About ditert-butyl (2S,4S,5R)-5-[(1R)-1-acetamido-3-ethyl-2-oxopentyl]-4-prop-1-enylpyrrolidine-1,2-dicarboxylate

ditert-butyl (2S,4S,5R)-5-[(1R)-1-acetamido-3-ethyl-2-oxopentyl]-4-prop-1-enylpyrrolidine-1,2-dicarboxylate (PubChem CID 57172565) has the molecular formula C26H44N2O6 and a molecular weight of 480.65 g/mol. Its IUPAC name is ditert-butyl (2S,4S,5R)-5-[(1R)-1-acetamido-3-ethyl-2-oxopentyl]-4-prop-1-enylpyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Nameditert-butyl (2S,4S,5R)-5-[(1R)-1-acetamido-3-ethyl-2-oxopentyl]-4-prop-1-enylpyrrolidine-1,2-dicarboxylate
PubChem CID57172565
Molecular FormulaC26H44N2O6
Molecular Weight480.65 g/mol
Exact Mass480.32
IUPAC Nameditert-butyl (2S,4S,5R)-5-[(1R)-1-acetamido-3-ethyl-2-oxopentyl]-4-prop-1-enylpyrrolidine-1,2-dicarboxylate
SMILESCC=C[C@@H]1C[C@@H](C(=O)OC(C)(C)C)N(C(=O)OC(C)(C)C)[C@H]1[C@@H](NC(C)=O)C(=O)C(CC)CC
InChIInChI=1S/C26H44N2O6/c1-11-14-18-15-19(23(31)33-25(5,6)7)28(24(32)34-26(8,9)10)21(18)20(27-16(4)29)22(30)17(12-2)13-3/h11,14,17-21H,12-13,15H2,1-10H3,(H,27,29)/t18-,19+,20-,21-/m1/s1
InChIKeySNUAEWQYZXCFGT-PLACYPQZSA-N
XLogP4.41
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.65
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ditert-butyl (2R,4S,5R)-5-[(1S)-1-acetamido-2-oxoethyl]-4-[(Z)-prop-1-enyl]pyrrolidine-1,2-dicarboxylate
CID 142059031
ditert-butyl (2R,4S,5R)-5-[(1R)-1-acetamido-2-oxoethyl]-4-[(Z)-prop-1-enyl]pyrrolidine-1,2-dicarboxylate
CID 142059147
ditert-butyl (2S,4R,5R)-5-[(1S)-1-acetamido-3-methylbutyl]-4-prop-1-enylpyrrolidine-1,2-dicarboxylate
CID 90850924
ditert-butyl (2S,4S,5R)-5-[(1R,2S)-1-acetamido-2-methyl-2-prop-2-enoxypent-4-enyl]-4-prop-1-enylpyrrolidine-1,2-dicarboxylate
CID 90847704
ditert-butyl (2R,4S,5R)-5-(2,3-diethoxy-1-hydroxy-3-oxopropyl)-4-[(Z)-prop-1-enyl]pyrrolidine-1,2-dicarboxylate
CID 142059057
tert-butyl (2R,3S,5R)-2-[(1R,2S)-1-acetamido-2-hydroxy-2-methylpentyl]-5-cyano-3-prop-1-enylpyrrolidine-1-carboxylate
CID 90789993
ditert-butyl (2R,4S,5R)-5-acetamido-5-[(2R)-2-hydroxybutyl]-4-prop-1-enylpyrrolidine-1,2-dicarboxylate
CID 90708293
ditert-butyl (4R,5R)-5-[(2S)-2-[acetamido(methoxy)methoxy]butyl]-4-prop-2-ynoylpyrrolidine-1,2-dicarboxylate
CID 91179028
tert-butyl (1S,3R,8R,8aR)-8-acetamido-7-oxo-1-[(Z)-prop-1-enyl]-2,3,5,6,8,8a-hexahydro-1H-indolizine-3-carboxylate
CID 142059098
tert-butyl (2R,3S,5S)-5-isocyano-2-[(1R,2S)-2-methoxy-2-methyl-1-(pent-4-ynoylamino)pentyl]-3-[(Z)-prop-1-enyl]pyrrolidine-1-carboxylate
CID 159233316
1-O-tert-butyl 2-O-methyl (2S,4S,5R)-4,5-dimethylpyrrolidine-1,2-dicarboxylate
CID 71244415
tert-butyl 2-(1-acetamido-2-ethyl-2-methoxybutyl)-5-acetyl-3-(1-ethoxyethoxymethyl)pyrrolidine-1-carboxylate
CID 20744575

Frequently Asked Questions

What is the IUPAC name of ditert-butyl (2S,4S,5R)-5-[(1R)-1-acetamido-3-ethyl-2-oxopentyl]-4-prop-1-enylpyrrolidine-1,2-dicarboxylate?
The IUPAC name of ditert-butyl (2S,4S,5R)-5-[(1R)-1-acetamido-3-ethyl-2-oxopentyl]-4-prop-1-enylpyrrolidine-1,2-dicarboxylate (CID 57172565) is ditert-butyl (2S,4S,5R)-5-[(1R)-1-acetamido-3-ethyl-2-oxopentyl]-4-prop-1-enylpyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for ditert-butyl (2S,4S,5R)-5-[(1R)-1-acetamido-3-ethyl-2-oxopentyl]-4-prop-1-enylpyrrolidine-1,2-dicarboxylate?
The canonical SMILES for ditert-butyl (2S,4S,5R)-5-[(1R)-1-acetamido-3-ethyl-2-oxopentyl]-4-prop-1-enylpyrrolidine-1,2-dicarboxylate is CC=C[C@@H]1C[C@@H](C(=O)OC(C)(C)C)N(C(=O)OC(C)(C)C)[C@H]1[C@@H](NC(C)=O)C(=O)C(CC)CC.
What is the InChIKey of ditert-butyl (2S,4S,5R)-5-[(1R)-1-acetamido-3-ethyl-2-oxopentyl]-4-prop-1-enylpyrrolidine-1,2-dicarboxylate?
The InChIKey is SNUAEWQYZXCFGT-PLACYPQZSA-N. The full InChI is InChI=1S/C26H44N2O6/c1-11-14-18-15-19(23(31)33-25(5,6)7)28(24(32)34-26(8,9)10)21(18)20(27-16(4)29)22(30)17(12-2)13-3/h11,14,17-21H,12-13,15H2,1-10H3,(H,27,29)/t18-,19+,20-,21-/m1/s1.
What are the key properties of ditert-butyl (2S,4S,5R)-5-[(1R)-1-acetamido-3-ethyl-2-oxopentyl]-4-prop-1-enylpyrrolidine-1,2-dicarboxylate?
ditert-butyl (2S,4S,5R)-5-[(1R)-1-acetamido-3-ethyl-2-oxopentyl]-4-prop-1-enylpyrrolidine-1,2-dicarboxylate has a molecular weight of 480.65 g/mol, XLogP of 4.41, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl (2S,4S,5R)-5-[(1R)-1-acetamido-3-ethyl-2-oxopentyl]-4-prop-1-enylpyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 57172565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).