tert-butyl N-[(2S)-1-[(2R)-3-methoxy-5-methylidene-2-(2-methylpropyl)-2H-pyrrol-1-yl]-1-oxopentan-2-yl]carbamate

C20H34N2O4 — CID 118551752

IUPACtert-butyl N-[(2S)-1-[(2R)-3-methoxy-5-methylidene-2-(2-methylpropyl)-2H-pyrrol-1-yl]-1-oxopentan-2-yl]carbamate
SMILESC=C1C=C(OC)[C@@H](CC(C)C)N1C(=O)[C@H](CCC)NC(=O)OC(C)(C)C
InChIInChI=1S/C20H34N2O4/c1-9-10-15(21-19(24)26-20(5,6)7)18(23)22-14(4)12-17(25-8)16(22)11-13(2)3/h12-13,15-16H,4,9-11H2,1-3,5-8H3,(H,21,24)/t15-,16+/m0/s1
InChIKeyBHPVPROLDBWUSW-JKSUJKDBSA-N
MW366.50 g/mol
LogP3.98
Rot. Bonds7

About tert-butyl N-[(2S)-1-[(2R)-3-methoxy-5-methylidene-2-(2-methylpropyl)-2H-pyrrol-1-yl]-1-oxopentan-2-yl]carbamate

tert-butyl N-[(2S)-1-[(2R)-3-methoxy-5-methylidene-2-(2-methylpropyl)-2H-pyrrol-1-yl]-1-oxopentan-2-yl]carbamate (PubChem CID 118551752) has the molecular formula C20H34N2O4 and a molecular weight of 366.50 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[(2R)-3-methoxy-5-methylidene-2-(2-methylpropyl)-2H-pyrrol-1-yl]-1-oxopentan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-[(2R)-3-methoxy-5-methylidene-2-(2-methylpropyl)-2H-pyrrol-1-yl]-1-oxopentan-2-yl]carbamate
PubChem CID118551752
Molecular FormulaC20H34N2O4
Molecular Weight366.50 g/mol
Exact Mass366.25
IUPAC Nametert-butyl N-[(2S)-1-[(2R)-3-methoxy-5-methylidene-2-(2-methylpropyl)-2H-pyrrol-1-yl]-1-oxopentan-2-yl]carbamate
SMILESC=C1C=C(OC)[C@@H](CC(C)C)N1C(=O)[C@H](CCC)NC(=O)OC(C)(C)C
InChIInChI=1S/C20H34N2O4/c1-9-10-15(21-19(24)26-20(5,6)7)18(23)22-14(4)12-17(25-8)16(22)11-13(2)3/h12-13,15-16H,4,9-11H2,1-3,5-8H3,(H,21,24)/t15-,16+/m0/s1
InChIKeyBHPVPROLDBWUSW-JKSUJKDBSA-N
XLogP3.98
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.50
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[(2R)-1-[(2R)-3-methoxy-5-methylidene-2-(2-methylpropyl)-2H-pyrrol-1-yl]-1-oxopentan-2-yl]carbamate
CID 118551750
tert-butyl N-[(2R)-5,5,5-trichloro-1-[(2R)-3-methoxy-2-(2-methylpropyl)-5-oxo-2H-pyrrol-1-yl]-1-oxopentan-2-yl]carbamate
CID 118546186
tert-butyl N-[5,5,5-trichloro-1-[3-methoxy-2-(2-methylpropyl)-5-oxo-2H-pyrrol-1-yl]-1-oxopentan-2-yl]carbamate
CID 118546189
N-[(2R)-1-[(2S)-3-methoxy-2-(2-methylpropyl)-5-oxo-2H-pyrrol-1-yl]-1-oxopentan-2-yl]pent-4-ynamide
CID 118551675
N-[(2R)-1-[(2R)-3-methoxy-5-oxo-2-propyl-2H-pyrrol-1-yl]-1-oxopentan-2-yl]-2,2-dimethylpropanamide
CID 118551658
tert-butyl N-[(2S)-1-imidazol-1-yl-1-oxopentan-2-yl]carbamate
CID 170928614
N-[5,5,5-trichloro-1-[3-methoxy-2-(2-methylpropyl)-5-oxo-2H-pyrrol-1-yl]-1-oxopentan-2-yl]pent-4-ynamide
CID 118546290
tert-butyl N-[1-[5-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]-2-oxoimidazolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 10141494
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
tert-butyl N-[1-(4-aminopiperidin-1-yl)-1-oxopentan-2-yl]carbamate
CID 50987865
ethyl 5-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 170262393
N-[(2R)-1-[(2R)-3-methoxy-5-oxo-2-propyl-2H-pyrrol-1-yl]-4-methyl-1-oxopentan-2-yl]propanamide
CID 118551662

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[(2R)-3-methoxy-5-methylidene-2-(2-methylpropyl)-2H-pyrrol-1-yl]-1-oxopentan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-[(2R)-3-methoxy-5-methylidene-2-(2-methylpropyl)-2H-pyrrol-1-yl]-1-oxopentan-2-yl]carbamate (CID 118551752) is tert-butyl N-[(2S)-1-[(2R)-3-methoxy-5-methylidene-2-(2-methylpropyl)-2H-pyrrol-1-yl]-1-oxopentan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-[(2R)-3-methoxy-5-methylidene-2-(2-methylpropyl)-2H-pyrrol-1-yl]-1-oxopentan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-[(2R)-3-methoxy-5-methylidene-2-(2-methylpropyl)-2H-pyrrol-1-yl]-1-oxopentan-2-yl]carbamate is C=C1C=C(OC)[C@@H](CC(C)C)N1C(=O)[C@H](CCC)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(2S)-1-[(2R)-3-methoxy-5-methylidene-2-(2-methylpropyl)-2H-pyrrol-1-yl]-1-oxopentan-2-yl]carbamate?
The InChIKey is BHPVPROLDBWUSW-JKSUJKDBSA-N. The full InChI is InChI=1S/C20H34N2O4/c1-9-10-15(21-19(24)26-20(5,6)7)18(23)22-14(4)12-17(25-8)16(22)11-13(2)3/h12-13,15-16H,4,9-11H2,1-3,5-8H3,(H,21,24)/t15-,16+/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-[(2R)-3-methoxy-5-methylidene-2-(2-methylpropyl)-2H-pyrrol-1-yl]-1-oxopentan-2-yl]carbamate?
tert-butyl N-[(2S)-1-[(2R)-3-methoxy-5-methylidene-2-(2-methylpropyl)-2H-pyrrol-1-yl]-1-oxopentan-2-yl]carbamate has a molecular weight of 366.50 g/mol, XLogP of 3.98, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-[(2R)-3-methoxy-5-methylidene-2-(2-methylpropyl)-2H-pyrrol-1-yl]-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 118551752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).