methyl (2S,4R)-1-[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-4-(4-hydroxy-2-methylbutan-2-yl)oxypyrrolidine-2-carboxylate

C24H42N2O7 — CID 10906791

IUPACmethyl (2S,4R)-1-[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-4-(4-hydroxy-2-methylbutan-2-yl)oxypyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@@H](OC(C)(C)CCO)CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C1CCCCC1
InChIInChI=1S/C24H42N2O7/c1-23(2,3)33-22(30)25-19(16-10-8-7-9-11-16)20(28)26-15-17(14-18(26)21(29)31-6)32-24(4,5)12-13-27/h16-19,27H,7-15H2,1-6H3,(H,25,30)/t17-,18+,19+/m1/s1
InChIKeyQMJVKIUXOZLRBP-QYZOEREBSA-N
MW470.61 g/mol
LogP2.78
Rot. Bonds8

About methyl (2S,4R)-1-[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-4-(4-hydroxy-2-methylbutan-2-yl)oxypyrrolidine-2-carboxylate

methyl (2S,4R)-1-[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-4-(4-hydroxy-2-methylbutan-2-yl)oxypyrrolidine-2-carboxylate (PubChem CID 10906791) has the molecular formula C24H42N2O7 and a molecular weight of 470.61 g/mol. Its IUPAC name is methyl (2S,4R)-1-[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-4-(4-hydroxy-2-methylbutan-2-yl)oxypyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,4R)-1-[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-4-(4-hydroxy-2-methylbutan-2-yl)oxypyrrolidine-2-carboxylate
PubChem CID10906791
Molecular FormulaC24H42N2O7
Molecular Weight470.61 g/mol
Exact Mass470.30
IUPAC Namemethyl (2S,4R)-1-[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-4-(4-hydroxy-2-methylbutan-2-yl)oxypyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@@H](OC(C)(C)CCO)CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C1CCCCC1
InChIInChI=1S/C24H42N2O7/c1-23(2,3)33-22(30)25-19(16-10-8-7-9-11-16)20(28)26-15-17(14-18(26)21(29)31-6)32-24(4,5)12-13-27/h16-19,27H,7-15H2,1-6H3,(H,25,30)/t17-,18+,19+/m1/s1
InChIKeyQMJVKIUXOZLRBP-QYZOEREBSA-N
XLogP2.78
TPSA114.40 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.61
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze methyl (2S,4R)-1-[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-4-(4-hydroxy-2-methylbutan-2-yl)oxypyrrolidine-2-carboxylate with MolForge

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Related Compounds

Microcolin M
CID 139291861
1-(Boc-L-valyl)-(4R)-4-hydroxy-L-proline
CID 10568416
Acremolide D
CID 24853813
methyl (2S,4S)-1-[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[2,4-dimethyloctanoyl(methyl)amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]-methylamino]-3-methylbutanoyl]-4-hydroxypyrrolidine-2-carboxylate
CID 73350086
Acremolide C
CID 44448134
1-(Boc-L-leucyl)-(4R)-4-hydroxy-L-proline
CID 44429243
(3R,6R,7S,9S,12S)-3-[(2R)-butan-2-yl]-7-hydroxy-9-[(2R,7S)-7-hydroxyoctan-2-yl]-6-methyl-10-oxa-1,4-diazabicyclo[10.3.0]pentadecane-2,5,11-trione
CID 162971756
(3R,6R,7S,9R,12R)-7-hydroxy-9-[(2S,7R)-7-hydroxyoctan-2-yl]-6-methyl-3-propan-2-yl-10-oxa-1,4-diazabicyclo[10.3.0]pentadecane-2,5,11-trione
CID 163098812
tert-butyl-[[[1-(4,4-difluorocyclohexyl)-2-[(3S)-2-methoxycarbonyl-3-methylpyrrolidin-1-yl]-2-oxoethyl]amino]methyl]oxidanium
CID 142267893
1-[(2S)-2-(4,4-difluorocyclohexyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-3-propan-2-ylpyrrolidine-2-carboxylic acid
CID 148060688
butyl (2S,4R)-1-[(2R)-2-(4-fluoro-1-bicyclo[2.2.2]octanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-4-hydroxypyrrolidine-2-carboxylate
CID 176629137
(2S,4R)-1-[(2S,3R,5R)-3-ethyl-5-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 162405390

Frequently Asked Questions

What is the IUPAC name of methyl (2S,4R)-1-[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-4-(4-hydroxy-2-methylbutan-2-yl)oxypyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S,4R)-1-[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-4-(4-hydroxy-2-methylbutan-2-yl)oxypyrrolidine-2-carboxylate (CID 10906791) is methyl (2S,4R)-1-[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-4-(4-hydroxy-2-methylbutan-2-yl)oxypyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S,4R)-1-[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-4-(4-hydroxy-2-methylbutan-2-yl)oxypyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S,4R)-1-[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-4-(4-hydroxy-2-methylbutan-2-yl)oxypyrrolidine-2-carboxylate is COC(=O)[C@@H]1C[C@@H](OC(C)(C)CCO)CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C1CCCCC1.
What is the InChIKey of methyl (2S,4R)-1-[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-4-(4-hydroxy-2-methylbutan-2-yl)oxypyrrolidine-2-carboxylate?
The InChIKey is QMJVKIUXOZLRBP-QYZOEREBSA-N. The full InChI is InChI=1S/C24H42N2O7/c1-23(2,3)33-22(30)25-19(16-10-8-7-9-11-16)20(28)26-15-17(14-18(26)21(29)31-6)32-24(4,5)12-13-27/h16-19,27H,7-15H2,1-6H3,(H,25,30)/t17-,18+,19+/m1/s1.
What are the key properties of methyl (2S,4R)-1-[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-4-(4-hydroxy-2-methylbutan-2-yl)oxypyrrolidine-2-carboxylate?
methyl (2S,4R)-1-[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-4-(4-hydroxy-2-methylbutan-2-yl)oxypyrrolidine-2-carboxylate has a molecular weight of 470.61 g/mol, XLogP of 2.78, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4R)-1-[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-4-(4-hydroxy-2-methylbutan-2-yl)oxypyrrolidine-2-carboxylate is sourced from PubChem (CID 10906791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).