1-O-tert-butyl 2-O-methyl (2S,4R)-4-[2-[4-[[(3S,5S)-5-acetyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]carbamoyl]cyclohexyl]-2-oxoethyl]pyrrolidine-1,2-dicarboxylate

C31H49N3O9 — CID 58264268

IUPAC1-O-tert-butyl 2-O-methyl (2S,4R)-4-[2-[4-[[(3S,5S)-5-acetyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]carbamoyl]cyclohexyl]-2-oxoethyl]pyrrolidine-1,2-dicarboxylate
SMILESCOC(=O)[C@@H]1C[C@H](CC(=O)C2CCC(C(=O)N[C@H]3C[C@@H](C(C)=O)N(C(=O)OC(C)(C)C)C3)CC2)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C31H49N3O9/c1-18(35)23-15-22(17-34(23)29(40)43-31(5,6)7)32-26(37)21-11-9-20(10-12-21)25(36)14-19-13-24(27(38)41-8)33(16-19)28(39)42-30(2,3)4/h19-24H,9-17H2,1-8H3,(H,32,37)/t19-,20?,21?,22+,23+,24+/m1/s1
InChIKeyQZFGEUSZUZRPTP-GXXADODDSA-N
MW607.75 g/mol
LogP3.63
Rot. Bonds7

About 1-O-tert-butyl 2-O-methyl (2S,4R)-4-[2-[4-[[(3S,5S)-5-acetyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]carbamoyl]cyclohexyl]-2-oxoethyl]pyrrolidine-1,2-dicarboxylate

1-O-tert-butyl 2-O-methyl (2S,4R)-4-[2-[4-[[(3S,5S)-5-acetyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]carbamoyl]cyclohexyl]-2-oxoethyl]pyrrolidine-1,2-dicarboxylate (PubChem CID 58264268) has the molecular formula C31H49N3O9 and a molecular weight of 607.75 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-methyl (2S,4R)-4-[2-[4-[[(3S,5S)-5-acetyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]carbamoyl]cyclohexyl]-2-oxoethyl]pyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 2-O-methyl (2S,4R)-4-[2-[4-[[(3S,5S)-5-acetyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]carbamoyl]cyclohexyl]-2-oxoethyl]pyrrolidine-1,2-dicarboxylate
PubChem CID58264268
Molecular FormulaC31H49N3O9
Molecular Weight607.75 g/mol
Exact Mass607.35
IUPAC Name1-O-tert-butyl 2-O-methyl (2S,4R)-4-[2-[4-[[(3S,5S)-5-acetyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]carbamoyl]cyclohexyl]-2-oxoethyl]pyrrolidine-1,2-dicarboxylate
SMILESCOC(=O)[C@@H]1C[C@H](CC(=O)C2CCC(C(=O)N[C@H]3C[C@@H](C(C)=O)N(C(=O)OC(C)(C)C)C3)CC2)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C31H49N3O9/c1-18(35)23-15-22(17-34(23)29(40)43-31(5,6)7)32-26(37)21-11-9-20(10-12-21)25(36)14-19-13-24(27(38)41-8)33(16-19)28(39)42-30(2,3)4/h19-24H,9-17H2,1-8H3,(H,32,37)/t19-,20?,21?,22+,23+,24+/m1/s1
InChIKeyQZFGEUSZUZRPTP-GXXADODDSA-N
XLogP3.63
TPSA148.62 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500607.75
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 1-O-tert-butyl 2-O-methyl (2S,4R)-4-[2-[4-[[(3S,5S)-5-acetyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]carbamoyl]cyclohexyl]-2-oxoethyl]pyrrolidine-1,2-dicarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-O-tert-butyl 2-O-methyl 4-(cyclopropylcarbamoyl)pyrrolidine-1,2-dicarboxylate
CID 141428293
1-O-tert-butyl 2-O-methyl 4-ethylpyrrolidine-1,2-dicarboxylate
CID 85446642
tert-butyl (2S,4S)-2-acetyl-4-ethylpyrrolidine-1-carboxylate
CID 90244791
1-O-tert-butyl 2-O-methyl (2R,4R)-4-aminopyrrolidine-1,2-dicarboxylate
CID 7128407
1-O-tert-butyl 2-O-methyl 4-(2-aminoethyl)pyrrolidine-1,2-dicarboxylate
CID 118308470
1-O-tert-butyl 2-O-methyl (2S,4R)-4-methanidylpyrrolidine-1,2-dicarboxylate;carbanide;yttrium
CID 59623801
1-O-tert-butyl 2-O-methyl (2S,4S)-4-benzamidopyrrolidine-1,2-dicarboxylate;ethane
CID 143708542
1-O-tert-butyl 2-O-methyl (2S,4S)-4-iodopyrrolidine-1,2-dicarboxylate
CID 11002744
1-O-tert-butyl 2-O-methyl (4S)-4-(2-bromoethoxy)pyrrolidine-1,2-dicarboxylate
CID 58331119
1-O-tert-butyl 2-O-methyl (2S,5S)-5-aminopiperidine-1,2-dicarboxylate
CID 118989052
(3R,5S)-5-methoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
CID 155904207
1-O-tert-butyl 2-O-methyl (2S,4S)-4-(2-oxo-2-phenylmethoxyethyl)pyrrolidine-1,2-dicarboxylate
CID 58303419

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 2-O-methyl (2S,4R)-4-[2-[4-[[(3S,5S)-5-acetyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]carbamoyl]cyclohexyl]-2-oxoethyl]pyrrolidine-1,2-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 2-O-methyl (2S,4R)-4-[2-[4-[[(3S,5S)-5-acetyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]carbamoyl]cyclohexyl]-2-oxoethyl]pyrrolidine-1,2-dicarboxylate (CID 58264268) is 1-O-tert-butyl 2-O-methyl (2S,4R)-4-[2-[4-[[(3S,5S)-5-acetyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]carbamoyl]cyclohexyl]-2-oxoethyl]pyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 2-O-methyl (2S,4R)-4-[2-[4-[[(3S,5S)-5-acetyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]carbamoyl]cyclohexyl]-2-oxoethyl]pyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 2-O-methyl (2S,4R)-4-[2-[4-[[(3S,5S)-5-acetyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]carbamoyl]cyclohexyl]-2-oxoethyl]pyrrolidine-1,2-dicarboxylate is COC(=O)[C@@H]1C[C@H](CC(=O)C2CCC(C(=O)N[C@H]3C[C@@H](C(C)=O)N(C(=O)OC(C)(C)C)C3)CC2)CN1C(=O)OC(C)(C)C.
What is the InChIKey of 1-O-tert-butyl 2-O-methyl (2S,4R)-4-[2-[4-[[(3S,5S)-5-acetyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]carbamoyl]cyclohexyl]-2-oxoethyl]pyrrolidine-1,2-dicarboxylate?
The InChIKey is QZFGEUSZUZRPTP-GXXADODDSA-N. The full InChI is InChI=1S/C31H49N3O9/c1-18(35)23-15-22(17-34(23)29(40)43-31(5,6)7)32-26(37)21-11-9-20(10-12-21)25(36)14-19-13-24(27(38)41-8)33(16-19)28(39)42-30(2,3)4/h19-24H,9-17H2,1-8H3,(H,32,37)/t19-,20?,21?,22+,23+,24+/m1/s1.
What are the key properties of 1-O-tert-butyl 2-O-methyl (2S,4R)-4-[2-[4-[[(3S,5S)-5-acetyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]carbamoyl]cyclohexyl]-2-oxoethyl]pyrrolidine-1,2-dicarboxylate?
1-O-tert-butyl 2-O-methyl (2S,4R)-4-[2-[4-[[(3S,5S)-5-acetyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]carbamoyl]cyclohexyl]-2-oxoethyl]pyrrolidine-1,2-dicarboxylate has a molecular weight of 607.75 g/mol, XLogP of 3.63, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 2-O-methyl (2S,4R)-4-[2-[4-[[(3S,5S)-5-acetyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]carbamoyl]cyclohexyl]-2-oxoethyl]pyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 58264268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).