tert-butyl N-[(2S)-1-[(2S)-3-ethoxy-5-oxo-2-propan-2-yl-2H-pyrrol-1-yl]-4-methyl-1-oxopentan-2-yl]carbamate

C20H34N2O5 — CID 23656375

IUPACtert-butyl N-[(2S)-1-[(2S)-3-ethoxy-5-oxo-2-propan-2-yl-2H-pyrrol-1-yl]-4-methyl-1-oxopentan-2-yl]carbamate
SMILESCCOC1=CC(=O)N(C(=O)[C@H](CC(C)C)NC(=O)OC(C)(C)C)[C@H]1C(C)C
InChIInChI=1S/C20H34N2O5/c1-9-26-15-11-16(23)22(17(15)13(4)5)18(24)14(10-12(2)3)21-19(25)27-20(6,7)8/h11-14,17H,9-10H2,1-8H3,(H,21,25)/t14-,17-/m0/s1
InChIKeyOKUAITLOICOLAT-YOEHRIQHSA-N
MW382.50 g/mol
LogP3.24
Rot. Bonds7

About tert-butyl N-[(2S)-1-[(2S)-3-ethoxy-5-oxo-2-propan-2-yl-2H-pyrrol-1-yl]-4-methyl-1-oxopentan-2-yl]carbamate

tert-butyl N-[(2S)-1-[(2S)-3-ethoxy-5-oxo-2-propan-2-yl-2H-pyrrol-1-yl]-4-methyl-1-oxopentan-2-yl]carbamate (PubChem CID 23656375) has the molecular formula C20H34N2O5 and a molecular weight of 382.50 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[(2S)-3-ethoxy-5-oxo-2-propan-2-yl-2H-pyrrol-1-yl]-4-methyl-1-oxopentan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-[(2S)-3-ethoxy-5-oxo-2-propan-2-yl-2H-pyrrol-1-yl]-4-methyl-1-oxopentan-2-yl]carbamate
PubChem CID23656375
Molecular FormulaC20H34N2O5
Molecular Weight382.50 g/mol
Exact Mass382.25
IUPAC Nametert-butyl N-[(2S)-1-[(2S)-3-ethoxy-5-oxo-2-propan-2-yl-2H-pyrrol-1-yl]-4-methyl-1-oxopentan-2-yl]carbamate
SMILESCCOC1=CC(=O)N(C(=O)[C@H](CC(C)C)NC(=O)OC(C)(C)C)[C@H]1C(C)C
InChIInChI=1S/C20H34N2O5/c1-9-26-15-11-16(23)22(17(15)13(4)5)18(24)14(10-12(2)3)21-19(25)27-20(6,7)8/h11-14,17H,9-10H2,1-8H3,(H,21,25)/t14-,17-/m0/s1
InChIKeyOKUAITLOICOLAT-YOEHRIQHSA-N
XLogP3.24
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.50
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[(2S)-3-ethoxy-5-oxo-2-propan-2-yl-2H-pyrrol-1-yl]-4-methyl-1-oxopentan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-[(2S)-3-ethoxy-5-oxo-2-propan-2-yl-2H-pyrrol-1-yl]-4-methyl-1-oxopentan-2-yl]carbamate (CID 23656375) is tert-butyl N-[(2S)-1-[(2S)-3-ethoxy-5-oxo-2-propan-2-yl-2H-pyrrol-1-yl]-4-methyl-1-oxopentan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-[(2S)-3-ethoxy-5-oxo-2-propan-2-yl-2H-pyrrol-1-yl]-4-methyl-1-oxopentan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-[(2S)-3-ethoxy-5-oxo-2-propan-2-yl-2H-pyrrol-1-yl]-4-methyl-1-oxopentan-2-yl]carbamate is CCOC1=CC(=O)N(C(=O)[C@H](CC(C)C)NC(=O)OC(C)(C)C)[C@H]1C(C)C.
What is the InChIKey of tert-butyl N-[(2S)-1-[(2S)-3-ethoxy-5-oxo-2-propan-2-yl-2H-pyrrol-1-yl]-4-methyl-1-oxopentan-2-yl]carbamate?
The InChIKey is OKUAITLOICOLAT-YOEHRIQHSA-N. The full InChI is InChI=1S/C20H34N2O5/c1-9-26-15-11-16(23)22(17(15)13(4)5)18(24)14(10-12(2)3)21-19(25)27-20(6,7)8/h11-14,17H,9-10H2,1-8H3,(H,21,25)/t14-,17-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-[(2S)-3-ethoxy-5-oxo-2-propan-2-yl-2H-pyrrol-1-yl]-4-methyl-1-oxopentan-2-yl]carbamate?
tert-butyl N-[(2S)-1-[(2S)-3-ethoxy-5-oxo-2-propan-2-yl-2H-pyrrol-1-yl]-4-methyl-1-oxopentan-2-yl]carbamate has a molecular weight of 382.50 g/mol, XLogP of 3.24, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-[(2S)-3-ethoxy-5-oxo-2-propan-2-yl-2H-pyrrol-1-yl]-4-methyl-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 23656375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).