methyl (2S,3aS,6aS)-1-[(2S)-2-[[(2S)-4-[4-(azetidin-1-yl)phenyl]-1-ethoxy-1-oxobutan-2-yl]amino]propanoyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylate

C27H39N3O5 — CID 137347806

IUPACmethyl (2S,3aS,6aS)-1-[(2S)-2-[[(2S)-4-[4-(azetidin-1-yl)phenyl]-1-ethoxy-1-oxobutan-2-yl]amino]propanoyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylate
SMILESCCOC(=O)[C@H](CCc1ccc(N2CCC2)cc1)N[C@@H](C)C(=O)N1[C@H](C(=O)OC)C[C@@H]2CCC[C@@H]21
InChIInChI=1S/C27H39N3O5/c1-4-35-26(32)22(14-11-19-9-12-21(13-10-19)29-15-6-16-29)28-18(2)25(31)30-23-8-5-7-20(23)17-24(30)27(33)34-3/h9-10,12-13,18,20,22-24,28H,4-8,11,14-17H2,1-3H3/t18-,20-,22-,23-,24-/m0/s1
InChIKeyFEHQNJDCADGXEP-CSZJILOISA-N
MW485.63 g/mol
LogP2.68
Rot. Bonds10

About methyl (2S,3aS,6aS)-1-[(2S)-2-[[(2S)-4-[4-(azetidin-1-yl)phenyl]-1-ethoxy-1-oxobutan-2-yl]amino]propanoyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylate

methyl (2S,3aS,6aS)-1-[(2S)-2-[[(2S)-4-[4-(azetidin-1-yl)phenyl]-1-ethoxy-1-oxobutan-2-yl]amino]propanoyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylate (PubChem CID 137347806) has the molecular formula C27H39N3O5 and a molecular weight of 485.63 g/mol. Its IUPAC name is methyl (2S,3aS,6aS)-1-[(2S)-2-[[(2S)-4-[4-(azetidin-1-yl)phenyl]-1-ethoxy-1-oxobutan-2-yl]amino]propanoyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3aS,6aS)-1-[(2S)-2-[[(2S)-4-[4-(azetidin-1-yl)phenyl]-1-ethoxy-1-oxobutan-2-yl]amino]propanoyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylate
PubChem CID137347806
Molecular FormulaC27H39N3O5
Molecular Weight485.63 g/mol
Exact Mass485.29
IUPAC Namemethyl (2S,3aS,6aS)-1-[(2S)-2-[[(2S)-4-[4-(azetidin-1-yl)phenyl]-1-ethoxy-1-oxobutan-2-yl]amino]propanoyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylate
SMILESCCOC(=O)[C@H](CCc1ccc(N2CCC2)cc1)N[C@@H](C)C(=O)N1[C@H](C(=O)OC)C[C@@H]2CCC[C@@H]21
InChIInChI=1S/C27H39N3O5/c1-4-35-26(32)22(14-11-19-9-12-21(13-10-19)29-15-6-16-29)28-18(2)25(31)30-23-8-5-7-20(23)17-24(30)27(33)34-3/h9-10,12-13,18,20,22-24,28H,4-8,11,14-17H2,1-3H3/t18-,20-,22-,23-,24-/m0/s1
InChIKeyFEHQNJDCADGXEP-CSZJILOISA-N
XLogP2.68
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.63
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Analyze methyl (2S,3aS,6aS)-1-[(2S)-2-[[(2S)-4-[4-(azetidin-1-yl)phenyl]-1-ethoxy-1-oxobutan-2-yl]amino]propanoyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylate with MolForge

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Related Compounds

(3aS,6aS)-1-[2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]propanoyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylic acid
CID 143503816
(2S,3aS,6aS)-1-[(2S)-2-[[(2S)-1-ethoxy-4-(4-methoxyphenyl)-1-oxobutan-2-yl]amino]propanoyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylic acid
CID 58153671
(2S,3aR,7aR)-1-[(2S)-2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 67884906
(2S,3aS,7aS)-1-[(2S)-2-[[(2S)-1-ethoxy-1-oxopentan-2-yl]amino]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid;(2S,3aS,6aS)-1-[(2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylic acid
CID 67187551
benzyl (2R,3aS,7aR)-1-[(2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
CID 59762643
(2S,3aS,6aS)-1-[(2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylic acid;2-[bis(2-hydroxyethyl)amino]ethanol
CID 24954764
(2S,3aS,6aS)-1-[(2S)-2-[[(2S)-1-octoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylic acid
CID 14514561
(2S,3S,4S,5R,6S)-6-[(2S,3aR,7aS)-1-[(2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 71752644
benzyl (2S,3aS,6aS)-1-[(2S)-2-[[(2S)-1-ethoxy-1-oxo-4-(2,3,4,5,6-pentadeuteriophenyl)butan-2-yl]amino]propanoyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylate
CID 45039164
octyl (2S,3aS,6aS)-1-[(2S)-2-[[(2S)-1-(2-methylpropoxy)-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylate
CID 14514571
(2S,3aS,6aS)-1-[(2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylic acid;2-bromo-N-carbamoyl-2-ethylbutanamide
CID 66883069
(2R,3aS,7aR)-1-[(2R)-2-[[(2S)-1-ethoxy-1-oxopentan-2-yl]amino]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 76962612

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3aS,6aS)-1-[(2S)-2-[[(2S)-4-[4-(azetidin-1-yl)phenyl]-1-ethoxy-1-oxobutan-2-yl]amino]propanoyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylate?
The IUPAC name of methyl (2S,3aS,6aS)-1-[(2S)-2-[[(2S)-4-[4-(azetidin-1-yl)phenyl]-1-ethoxy-1-oxobutan-2-yl]amino]propanoyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylate (CID 137347806) is methyl (2S,3aS,6aS)-1-[(2S)-2-[[(2S)-4-[4-(azetidin-1-yl)phenyl]-1-ethoxy-1-oxobutan-2-yl]amino]propanoyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylate.
What is the SMILES notation for methyl (2S,3aS,6aS)-1-[(2S)-2-[[(2S)-4-[4-(azetidin-1-yl)phenyl]-1-ethoxy-1-oxobutan-2-yl]amino]propanoyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylate?
The canonical SMILES for methyl (2S,3aS,6aS)-1-[(2S)-2-[[(2S)-4-[4-(azetidin-1-yl)phenyl]-1-ethoxy-1-oxobutan-2-yl]amino]propanoyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylate is CCOC(=O)[C@H](CCc1ccc(N2CCC2)cc1)N[C@@H](C)C(=O)N1[C@H](C(=O)OC)C[C@@H]2CCC[C@@H]21.
What is the InChIKey of methyl (2S,3aS,6aS)-1-[(2S)-2-[[(2S)-4-[4-(azetidin-1-yl)phenyl]-1-ethoxy-1-oxobutan-2-yl]amino]propanoyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylate?
The InChIKey is FEHQNJDCADGXEP-CSZJILOISA-N. The full InChI is InChI=1S/C27H39N3O5/c1-4-35-26(32)22(14-11-19-9-12-21(13-10-19)29-15-6-16-29)28-18(2)25(31)30-23-8-5-7-20(23)17-24(30)27(33)34-3/h9-10,12-13,18,20,22-24,28H,4-8,11,14-17H2,1-3H3/t18-,20-,22-,23-,24-/m0/s1.
What are the key properties of methyl (2S,3aS,6aS)-1-[(2S)-2-[[(2S)-4-[4-(azetidin-1-yl)phenyl]-1-ethoxy-1-oxobutan-2-yl]amino]propanoyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylate?
methyl (2S,3aS,6aS)-1-[(2S)-2-[[(2S)-4-[4-(azetidin-1-yl)phenyl]-1-ethoxy-1-oxobutan-2-yl]amino]propanoyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylate has a molecular weight of 485.63 g/mol, XLogP of 2.68, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3aS,6aS)-1-[(2S)-2-[[(2S)-4-[4-(azetidin-1-yl)phenyl]-1-ethoxy-1-oxobutan-2-yl]amino]propanoyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylate is sourced from PubChem (CID 137347806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).