tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R)-1-carbamoyl-2-ethenylcyclopropyl]carbamoyl]-4-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

C23H38N4O5 — CID 59827825

IUPACtert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R)-1-carbamoyl-2-ethenylcyclopropyl]carbamoyl]-4-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
SMILESC=CC1C[C@]1(NC(=O)[C@@H]1C[C@@H](C)CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C(N)=O
InChIInChI=1S/C23H38N4O5/c1-9-14-11-23(14,19(24)30)26-17(28)15-10-13(2)12-27(15)18(29)16(21(3,4)5)25-20(31)32-22(6,7)8/h9,13-16H,1,10-12H2,2-8H3,(H2,24,30)(H,25,31)(H,26,28)/t13-,14?,15+,16-,23-/m1/s1
InChIKeyYGDFFYLSAGRMOF-JANVHLLHSA-N
MW450.58 g/mol
LogP1.71
Rot. Bonds6

About tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R)-1-carbamoyl-2-ethenylcyclopropyl]carbamoyl]-4-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R)-1-carbamoyl-2-ethenylcyclopropyl]carbamoyl]-4-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (PubChem CID 59827825) has the molecular formula C23H38N4O5 and a molecular weight of 450.58 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R)-1-carbamoyl-2-ethenylcyclopropyl]carbamoyl]-4-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R)-1-carbamoyl-2-ethenylcyclopropyl]carbamoyl]-4-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
PubChem CID59827825
Molecular FormulaC23H38N4O5
Molecular Weight450.58 g/mol
Exact Mass450.28
IUPAC Nametert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R)-1-carbamoyl-2-ethenylcyclopropyl]carbamoyl]-4-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
SMILESC=CC1C[C@]1(NC(=O)[C@@H]1C[C@@H](C)CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C(N)=O
InChIInChI=1S/C23H38N4O5/c1-9-14-11-23(14,19(24)30)26-17(28)15-10-13(2)12-27(15)18(29)16(21(3,4)5)25-20(31)32-22(6,7)8/h9,13-16H,1,10-12H2,2-8H3,(H2,24,30)(H,25,31)(H,26,28)/t13-,14?,15+,16-,23-/m1/s1
InChIKeyYGDFFYLSAGRMOF-JANVHLLHSA-N
XLogP1.71
TPSA130.83 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.58
LogP ≤ 51.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[(1S)-1-[(1S,4S,5R)-6,6-dimethyl-4-[[(1S)-1-oxamoylhept-6-enyl]carbamoyl]-3-azabicyclo[3.1.0]hexane-3-carbonyl]hept-6-enyl]carbamate
CID 25190646
tert-butyl N-[(2S)-1-[(1S,2S,5R)-2-[[(3S)-1-amino-1,2-dioxonon-8-en-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-oxooct-7-en-2-yl]carbamate
CID 44580833
trans-(1R,2S)-1-[[(2S)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid
CID 70302402
tert-butyl N-[(2S)-3-methyl-1-[(2S)-2-[[3-methyl-1-[methyl(prop-2-enyl)amino]-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate
CID 155565029
(1R)-1-[[(2S)-1-[(2S)-2-(tert-butoxycarbonylamino)-3,3-dimethyl-butanoyl]pyrrolidine-2-carbonyl]amino]-2-vinyl-cyclopropanecarboxylic acid
CID 86576020
tert-butyl N-[(2S)-1-[(2S)-2-[[1,2-dioxo-1-(prop-2-enylamino)hex-5-en-3-yl]carbamoyl]-4,4-difluoropyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 58606118
(1,1,1-trifluoro-2-methylpropan-2-yl) N-[3,3-dimethyl-1-[2-[[(2S)-1-[(1-methylcyclopropyl)oxysulfonylamino]-1-oxohex-5-en-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate
CID 88253120
(1,1,1-trifluoro-2-methylpropan-2-yl) N-[2-[(2S)-2-[[(2S)-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamate
CID 163645084
tert-butyl N-[1-[2-[[1,2-dioxo-1-(prop-2-enylamino)hex-5-en-3-yl]carbamoyl]-4,4-difluoropyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 21017469
tert-butyl N-[1-[2-[[1,2-dioxo-1-(prop-2-enylamino)hept-6-en-3-yl]carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 21017468
tert-butyl N-[6-[[(2S,4R)-1-(2-methylpropyl)-5-oxo-4-prop-2-enylpyrrolidin-2-yl]methylamino]-6-oxohexyl]carbamate
CID 22863452
tert-butyl N-[(4R,6R,7Z,14S)-4-(cyclopropylmethylcarbamoyl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
CID 57735929

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R)-1-carbamoyl-2-ethenylcyclopropyl]carbamoyl]-4-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R)-1-carbamoyl-2-ethenylcyclopropyl]carbamoyl]-4-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (CID 59827825) is tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R)-1-carbamoyl-2-ethenylcyclopropyl]carbamoyl]-4-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R)-1-carbamoyl-2-ethenylcyclopropyl]carbamoyl]-4-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R)-1-carbamoyl-2-ethenylcyclopropyl]carbamoyl]-4-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is C=CC1C[C@]1(NC(=O)[C@@H]1C[C@@H](C)CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C(N)=O.
What is the InChIKey of tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R)-1-carbamoyl-2-ethenylcyclopropyl]carbamoyl]-4-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?
The InChIKey is YGDFFYLSAGRMOF-JANVHLLHSA-N. The full InChI is InChI=1S/C23H38N4O5/c1-9-14-11-23(14,19(24)30)26-17(28)15-10-13(2)12-27(15)18(29)16(21(3,4)5)25-20(31)32-22(6,7)8/h9,13-16H,1,10-12H2,2-8H3,(H2,24,30)(H,25,31)(H,26,28)/t13-,14?,15+,16-,23-/m1/s1.
What are the key properties of tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R)-1-carbamoyl-2-ethenylcyclopropyl]carbamoyl]-4-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?
tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R)-1-carbamoyl-2-ethenylcyclopropyl]carbamoyl]-4-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate has a molecular weight of 450.58 g/mol, XLogP of 1.71, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R)-1-carbamoyl-2-ethenylcyclopropyl]carbamoyl]-4-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 59827825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).