ethyl (2S,5S)-5-ethyl-1-[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]pyrrolidine-2-carboxylate

C20H36N2O5 — CID 90706814

IUPACethyl (2S,5S)-5-ethyl-1-[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]pyrrolidine-2-carboxylate
SMILESCCOC(=O)[C@@H]1CC[C@H](CC)N1C(=O)C(CC(C)C)NC(=O)OC(C)(C)C
InChIInChI=1S/C20H36N2O5/c1-8-14-10-11-16(18(24)26-9-2)22(14)17(23)15(12-13(3)4)21-19(25)27-20(5,6)7/h13-16H,8-12H2,1-7H3,(H,21,25)/t14-,15?,16-/m0/s1
InChIKeyVPLUITYPQHHIKS-AQOJYXMDSA-N
MW384.52 g/mol
LogP3.26
Rot. Bonds7

About ethyl (2S,5S)-5-ethyl-1-[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]pyrrolidine-2-carboxylate

ethyl (2S,5S)-5-ethyl-1-[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]pyrrolidine-2-carboxylate (PubChem CID 90706814) has the molecular formula C20H36N2O5 and a molecular weight of 384.52 g/mol. Its IUPAC name is ethyl (2S,5S)-5-ethyl-1-[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Nameethyl (2S,5S)-5-ethyl-1-[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]pyrrolidine-2-carboxylate
PubChem CID90706814
Molecular FormulaC20H36N2O5
Molecular Weight384.52 g/mol
Exact Mass384.26
IUPAC Nameethyl (2S,5S)-5-ethyl-1-[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]pyrrolidine-2-carboxylate
SMILESCCOC(=O)[C@@H]1CC[C@H](CC)N1C(=O)C(CC(C)C)NC(=O)OC(C)(C)C
InChIInChI=1S/C20H36N2O5/c1-8-14-10-11-16(18(24)26-9-2)22(14)17(23)15(12-13(3)4)21-19(25)27-20(5,6)7/h13-16H,8-12H2,1-7H3,(H,21,25)/t14-,15?,16-/m0/s1
InChIKeyVPLUITYPQHHIKS-AQOJYXMDSA-N
XLogP3.26
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.52
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl (2S,5S)-5-ethyl-1-[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]pyrrolidine-2-carboxylate with MolForge

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Related Compounds

(2S,3aS,7aS)-1-[(2S)-2-[[(2S)-1-ethoxy-1-oxopentan-2-yl]azaniumyl]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
CID 40466996
N-((1,1-Dimethylethoxy)carbonyl)-L-valyl-L-proline methyl ester
CID 11416197
rac-2-tert-butyl 3-ethyl (1R,3S,4R,6S)-6-amino-2-azabicyclo(2.2.1)heptane-2,3-dicarboxylate hydrochloride
CID 146049374
tert-butyl (3R,6S,8aR)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxylate
CID 11624558
Methyl (S)-2-((S)-2-((tert-butoxycarbonyl)amino)-3-cyclohexylpropanamido)-3-((S)-2-oxopyrrolidin-3-yl)propanoate
CID 11844234
Boc-Leu-Pro-OMe
CID 14498306
(5S,8S,10aR)-Methyl 5-((tert-butoxycarbonyl)amino)-6-oxodecahydropyrrolo[1,2-a][1,5]diazocine-8-carboxylate
CID 24953658
(3S,6S,9AS)-Methyl 6-((tert-butoxycarbonyl)amino)-5-oxooctahydro-1H-pyrrolo[1,2-A]azepine-3-carboxylate
CID 134969600
tert-butyl 4-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]cyclohexane-1-carboxylate
CID 75440286
tert-butyl (2S,4S)-4-fluoro-2-[(4-methoxycarbonylcyclohexyl)carbamoyl]pyrrolidine-1-carboxylate
CID 58778620
Perindopril(1-)
CID 58978532
1-O-tert-butyl 2-O-[2-[(2S,3R,5S)-5-carbamoyl-3-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]ethyl] (2S,4R,5S)-4-fluoro-5-methylpyrrolidine-1,2-dicarboxylate
CID 139563827

Frequently Asked Questions

What is the IUPAC name of ethyl (2S,5S)-5-ethyl-1-[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]pyrrolidine-2-carboxylate?
The IUPAC name of ethyl (2S,5S)-5-ethyl-1-[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]pyrrolidine-2-carboxylate (CID 90706814) is ethyl (2S,5S)-5-ethyl-1-[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for ethyl (2S,5S)-5-ethyl-1-[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]pyrrolidine-2-carboxylate?
The canonical SMILES for ethyl (2S,5S)-5-ethyl-1-[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]pyrrolidine-2-carboxylate is CCOC(=O)[C@@H]1CC[C@H](CC)N1C(=O)C(CC(C)C)NC(=O)OC(C)(C)C.
What is the InChIKey of ethyl (2S,5S)-5-ethyl-1-[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]pyrrolidine-2-carboxylate?
The InChIKey is VPLUITYPQHHIKS-AQOJYXMDSA-N. The full InChI is InChI=1S/C20H36N2O5/c1-8-14-10-11-16(18(24)26-9-2)22(14)17(23)15(12-13(3)4)21-19(25)27-20(5,6)7/h13-16H,8-12H2,1-7H3,(H,21,25)/t14-,15?,16-/m0/s1.
What are the key properties of ethyl (2S,5S)-5-ethyl-1-[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]pyrrolidine-2-carboxylate?
ethyl (2S,5S)-5-ethyl-1-[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]pyrrolidine-2-carboxylate has a molecular weight of 384.52 g/mol, XLogP of 3.26, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,5S)-5-ethyl-1-[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 90706814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).