tert-butyl N-[2-(2-carbamoylpyrrolidin-1-yl)-2-oxoethyl]carbamate;N-cyclopropylsulfonylpentanamide;hept-1-ene

C27H50N4O7S — CID 143117458

IUPACtert-butyl N-[2-(2-carbamoylpyrrolidin-1-yl)-2-oxoethyl]carbamate;N-cyclopropylsulfonylpentanamide;hept-1-ene
SMILESC=CCCCCC.CC(C)(C)OC(=O)NCC(=O)N1CCCC1C(N)=O.CCCCC(=O)NS(=O)(=O)C1CC1
InChIInChI=1S/C12H21N3O4.C8H15NO3S.C7H14/c1-12(2,3)19-11(18)14-7-9(16)15-6-4-5-8(15)10(13)17;1-2-3-4-8(10)9-13(11,12)7-5-6-7;1-3-5-7-6-4-2/h8H,4-7H2,1-3H3,(H2,13,17)(H,14,18);7H,2-6H2,1H3,(H,9,10);3H,1,4-7H2,2H3
InChIKeyGUSGJJOLBRYBES-UHFFFAOYSA-N
MW574.79 g/mol
LogP3.53
Rot. Bonds12

About tert-butyl N-[2-(2-carbamoylpyrrolidin-1-yl)-2-oxoethyl]carbamate;N-cyclopropylsulfonylpentanamide;hept-1-ene

tert-butyl N-[2-(2-carbamoylpyrrolidin-1-yl)-2-oxoethyl]carbamate;N-cyclopropylsulfonylpentanamide;hept-1-ene (PubChem CID 143117458) has the molecular formula C27H50N4O7S and a molecular weight of 574.79 g/mol. Its IUPAC name is tert-butyl N-[2-(2-carbamoylpyrrolidin-1-yl)-2-oxoethyl]carbamate;N-cyclopropylsulfonylpentanamide;hept-1-ene.

Molecular Properties

Compound Nametert-butyl N-[2-(2-carbamoylpyrrolidin-1-yl)-2-oxoethyl]carbamate;N-cyclopropylsulfonylpentanamide;hept-1-ene
PubChem CID143117458
Molecular FormulaC27H50N4O7S
Molecular Weight574.79 g/mol
Exact Mass574.34
IUPAC Nametert-butyl N-[2-(2-carbamoylpyrrolidin-1-yl)-2-oxoethyl]carbamate;N-cyclopropylsulfonylpentanamide;hept-1-ene
SMILESC=CCCCCC.CC(C)(C)OC(=O)NCC(=O)N1CCCC1C(N)=O.CCCCC(=O)NS(=O)(=O)C1CC1
InChIInChI=1S/C12H21N3O4.C8H15NO3S.C7H14/c1-12(2,3)19-11(18)14-7-9(16)15-6-4-5-8(15)10(13)17;1-2-3-4-8(10)9-13(11,12)7-5-6-7;1-3-5-7-6-4-2/h8H,4-7H2,1-3H3,(H2,13,17)(H,14,18);7H,2-6H2,1H3,(H,9,10);3H,1,4-7H2,2H3
InChIKeyGUSGJJOLBRYBES-UHFFFAOYSA-N
XLogP3.53
TPSA164.97 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.79
LogP ≤ 53.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

butyl (2S)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carboxylate
CID 118516527
tert-butyl N-[2-[(2S)-2-[[(2R)-1-(cyclopropylsulfonylamino)-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamate
CID 143680739
[2-[[2-[(2S)-2-carbamoylpyrrolidin-1-yl]-2-oxoethyl]carbamoyloxy]-2-methylpropyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
CID 70944512
acetylene;tert-butyl N-[2-[(2S)-2-carbamoylpyrrolidin-1-yl]-2-oxoethyl]carbamate;2-methylpropane;N-prop-1-en-2-ylacetamide
CID 143675504
tert-butyl (2S)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carboxylate
CID 95973096
tert-butyl N-[2-[[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-1-oxohexan-2-yl]amino]-2-oxoethyl]carbamate
CID 131721927
(2S)-1-[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetyl]pyrrolidine-2-carboxylic acid
CID 13091071
tert-butyl N-[2-[2-[(1-carbamoyl-2-ethenylcyclopropyl)carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamate
CID 123250101
tert-butyl (2S)-2-hept-6-enoylpyrrolidine-1-carboxylate
CID 146165167
acetylene;tert-butyl 4-[(2S)-2-(cyclopropylcarbamoyl)pyrrolidin-1-yl]-4-oxobutanoate;ethene;ethyl formate;hept-1-ene
CID 143610973
tert-butyl N-[2-[(2S,4R)-2-carbamoyl-4-ethenyl-4-hydroxypyrrolidin-1-yl]-2-oxoethyl]carbamate
CID 143329849
tert-butyl (2S)-2-hex-5-enoylpyrrolidine-1-carboxylate
CID 162183794

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-(2-carbamoylpyrrolidin-1-yl)-2-oxoethyl]carbamate;N-cyclopropylsulfonylpentanamide;hept-1-ene?
The IUPAC name of tert-butyl N-[2-(2-carbamoylpyrrolidin-1-yl)-2-oxoethyl]carbamate;N-cyclopropylsulfonylpentanamide;hept-1-ene (CID 143117458) is tert-butyl N-[2-(2-carbamoylpyrrolidin-1-yl)-2-oxoethyl]carbamate;N-cyclopropylsulfonylpentanamide;hept-1-ene.
What is the SMILES notation for tert-butyl N-[2-(2-carbamoylpyrrolidin-1-yl)-2-oxoethyl]carbamate;N-cyclopropylsulfonylpentanamide;hept-1-ene?
The canonical SMILES for tert-butyl N-[2-(2-carbamoylpyrrolidin-1-yl)-2-oxoethyl]carbamate;N-cyclopropylsulfonylpentanamide;hept-1-ene is C=CCCCCC.CC(C)(C)OC(=O)NCC(=O)N1CCCC1C(N)=O.CCCCC(=O)NS(=O)(=O)C1CC1.
What is the InChIKey of tert-butyl N-[2-(2-carbamoylpyrrolidin-1-yl)-2-oxoethyl]carbamate;N-cyclopropylsulfonylpentanamide;hept-1-ene?
The InChIKey is GUSGJJOLBRYBES-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O4.C8H15NO3S.C7H14/c1-12(2,3)19-11(18)14-7-9(16)15-6-4-5-8(15)10(13)17;1-2-3-4-8(10)9-13(11,12)7-5-6-7;1-3-5-7-6-4-2/h8H,4-7H2,1-3H3,(H2,13,17)(H,14,18);7H,2-6H2,1H3,(H,9,10);3H,1,4-7H2,2H3.
What are the key properties of tert-butyl N-[2-(2-carbamoylpyrrolidin-1-yl)-2-oxoethyl]carbamate;N-cyclopropylsulfonylpentanamide;hept-1-ene?
tert-butyl N-[2-(2-carbamoylpyrrolidin-1-yl)-2-oxoethyl]carbamate;N-cyclopropylsulfonylpentanamide;hept-1-ene has a molecular weight of 574.79 g/mol, XLogP of 3.53, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-(2-carbamoylpyrrolidin-1-yl)-2-oxoethyl]carbamate;N-cyclopropylsulfonylpentanamide;hept-1-ene is sourced from PubChem (CID 143117458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).