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

C20H36N2O5 — CID 66756585

IUPACethyl (2S,5S)-5-ethyl-1-[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]pyrrolidine-2-carboxylate
SMILESCCOC(=O)[C@@H]1CC[C@H](CC)N1C(=O)[C@H](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-JYJNAYRXSA-N
MW384.52 g/mol
LogP3.26
Rot. Bonds7

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

ethyl (2S,5S)-5-ethyl-1-[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]pyrrolidine-2-carboxylate (PubChem CID 66756585) has the molecular formula C20H36N2O5 and a molecular weight of 384.52 g/mol. Its IUPAC name is ethyl (2S,5S)-5-ethyl-1-[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Nameethyl (2S,5S)-5-ethyl-1-[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]pyrrolidine-2-carboxylate
PubChem CID66756585
Molecular FormulaC20H36N2O5
Molecular Weight384.52 g/mol
Exact Mass384.26
IUPAC Nameethyl (2S,5S)-5-ethyl-1-[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]pyrrolidine-2-carboxylate
SMILESCCOC(=O)[C@@H]1CC[C@H](CC)N1C(=O)[C@H](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-JYJNAYRXSA-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

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Frequently Asked Questions

What is the IUPAC name of ethyl (2S,5S)-5-ethyl-1-[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]pyrrolidine-2-carboxylate?
The IUPAC name of ethyl (2S,5S)-5-ethyl-1-[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]pyrrolidine-2-carboxylate (CID 66756585) is ethyl (2S,5S)-5-ethyl-1-[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for ethyl (2S,5S)-5-ethyl-1-[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]pyrrolidine-2-carboxylate?
The canonical SMILES for ethyl (2S,5S)-5-ethyl-1-[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]pyrrolidine-2-carboxylate is CCOC(=O)[C@@H]1CC[C@H](CC)N1C(=O)[C@H](CC(C)C)NC(=O)OC(C)(C)C.
What is the InChIKey of ethyl (2S,5S)-5-ethyl-1-[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]pyrrolidine-2-carboxylate?
The InChIKey is VPLUITYPQHHIKS-JYJNAYRXSA-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-[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]pyrrolidine-2-carboxylate?
ethyl (2S,5S)-5-ethyl-1-[(2S)-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-[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 66756585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).