tert-butyl N-[1-(2-carbamoylpyrrolidin-1-yl)-3-[4-(dimethylamino)but-2-enoylamino]-1-oxopropan-2-yl]carbamate

C19H33N5O5 — CID 123748829

IUPACtert-butyl N-[1-(2-carbamoylpyrrolidin-1-yl)-3-[4-(dimethylamino)but-2-enoylamino]-1-oxopropan-2-yl]carbamate
SMILESCN(C)CC=CC(=O)NCC(NC(=O)OC(C)(C)C)C(=O)N1CCCC1C(N)=O
InChIInChI=1S/C19H33N5O5/c1-19(2,3)29-18(28)22-13(12-21-15(25)9-7-10-23(4)5)17(27)24-11-6-8-14(24)16(20)26/h7,9,13-14H,6,8,10-12H2,1-5H3,(H2,20,26)(H,21,25)(H,22,28)
InChIKeyYOBQCAHNKQACEV-UHFFFAOYSA-N
MW411.50 g/mol
LogP-0.41
Rot. Bonds8

About tert-butyl N-[1-(2-carbamoylpyrrolidin-1-yl)-3-[4-(dimethylamino)but-2-enoylamino]-1-oxopropan-2-yl]carbamate

tert-butyl N-[1-(2-carbamoylpyrrolidin-1-yl)-3-[4-(dimethylamino)but-2-enoylamino]-1-oxopropan-2-yl]carbamate (PubChem CID 123748829) has the molecular formula C19H33N5O5 and a molecular weight of 411.50 g/mol. Its IUPAC name is tert-butyl N-[1-(2-carbamoylpyrrolidin-1-yl)-3-[4-(dimethylamino)but-2-enoylamino]-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-(2-carbamoylpyrrolidin-1-yl)-3-[4-(dimethylamino)but-2-enoylamino]-1-oxopropan-2-yl]carbamate
PubChem CID123748829
Molecular FormulaC19H33N5O5
Molecular Weight411.50 g/mol
Exact Mass411.25
IUPAC Nametert-butyl N-[1-(2-carbamoylpyrrolidin-1-yl)-3-[4-(dimethylamino)but-2-enoylamino]-1-oxopropan-2-yl]carbamate
SMILESCN(C)CC=CC(=O)NCC(NC(=O)OC(C)(C)C)C(=O)N1CCCC1C(N)=O
InChIInChI=1S/C19H33N5O5/c1-19(2,3)29-18(28)22-13(12-21-15(25)9-7-10-23(4)5)17(27)24-11-6-8-14(24)16(20)26/h7,9,13-14H,6,8,10-12H2,1-5H3,(H2,20,26)(H,21,25)(H,22,28)
InChIKeyYOBQCAHNKQACEV-UHFFFAOYSA-N
XLogP-0.41
TPSA134.07 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.50
LogP ≤ 5-0.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[(2S)-1-(2-carbamoylpyrrolidin-1-yl)-1-oxo-3-(prop-1-en-2-ylamino)oxypropan-2-yl]carbamate
CID 90878604
tert-butyl N-[(2S)-6-amino-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-1-oxohexan-2-yl]carbamate
CID 54377950
tert-butyl N-[(E,2S)-1-(2-carbamoylpyrrolidin-1-yl)-6-methyl-1,5-dioxooct-6-en-2-yl]carbamate
CID 70261060
tert-butyl N-[(2R)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 7031930
(2S)-1-[(2S)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]pyrrolidine-2-carboxylic acid
CID 11902916
tert-butyl N-[(2R)-1-[[(2S)-1-[(2R)-2-carbamoylpyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 7216765
tert-butyl N-[2-[[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-1-oxohexan-2-yl]amino]-2-oxoethyl]carbamate
CID 131721927
tert-butyl N-[(Z,2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-9-[(2S)-2-(1-hydroxyethenyl)cyclopropyl]-1-oxonon-8-en-2-yl]carbamate
CID 89084433
(2S)-1-[(2S)-4-amino-2-[[(2S)-1-[(2S)-4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoyl]pyrrolidine-2-carboxylic acid
CID 70041421
methyl 1-[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidine-2-carboxylate
CID 73191266
ethyl (Z,4S,12S)-13-[(2S)-2-carbamoylpyrrolidin-1-yl]-4-methyl-12-[(2-methylpropan-2-yl)oxycarbonylamino]-13-oxotridec-5-enoate
CID 71023507
ethyl (2R)-1-[(2S)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidine-2-carboxylate
CID 10426764

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-(2-carbamoylpyrrolidin-1-yl)-3-[4-(dimethylamino)but-2-enoylamino]-1-oxopropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-(2-carbamoylpyrrolidin-1-yl)-3-[4-(dimethylamino)but-2-enoylamino]-1-oxopropan-2-yl]carbamate (CID 123748829) is tert-butyl N-[1-(2-carbamoylpyrrolidin-1-yl)-3-[4-(dimethylamino)but-2-enoylamino]-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-(2-carbamoylpyrrolidin-1-yl)-3-[4-(dimethylamino)but-2-enoylamino]-1-oxopropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-(2-carbamoylpyrrolidin-1-yl)-3-[4-(dimethylamino)but-2-enoylamino]-1-oxopropan-2-yl]carbamate is CN(C)CC=CC(=O)NCC(NC(=O)OC(C)(C)C)C(=O)N1CCCC1C(N)=O.
What is the InChIKey of tert-butyl N-[1-(2-carbamoylpyrrolidin-1-yl)-3-[4-(dimethylamino)but-2-enoylamino]-1-oxopropan-2-yl]carbamate?
The InChIKey is YOBQCAHNKQACEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H33N5O5/c1-19(2,3)29-18(28)22-13(12-21-15(25)9-7-10-23(4)5)17(27)24-11-6-8-14(24)16(20)26/h7,9,13-14H,6,8,10-12H2,1-5H3,(H2,20,26)(H,21,25)(H,22,28).
What are the key properties of tert-butyl N-[1-(2-carbamoylpyrrolidin-1-yl)-3-[4-(dimethylamino)but-2-enoylamino]-1-oxopropan-2-yl]carbamate?
tert-butyl N-[1-(2-carbamoylpyrrolidin-1-yl)-3-[4-(dimethylamino)but-2-enoylamino]-1-oxopropan-2-yl]carbamate has a molecular weight of 411.50 g/mol, XLogP of -0.41, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-(2-carbamoylpyrrolidin-1-yl)-3-[4-(dimethylamino)but-2-enoylamino]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 123748829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).