1-(2-aminoacetyl)-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-3-methylpyrrolidine-2-carboxamide

C17H28N4O4 — CID 143354227

IUPAC1-(2-aminoacetyl)-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-3-methylpyrrolidine-2-carboxamide
SMILESC=CCNC(=O)C(=O)C(CCC)NC(=O)C1C(C)CCN1C(=O)CN
InChIInChI=1S/C17H28N4O4/c1-4-6-12(15(23)17(25)19-8-5-2)20-16(24)14-11(3)7-9-21(14)13(22)10-18/h5,11-12,14H,2,4,6-10,18H2,1,3H3,(H,19,25)(H,20,24)
InChIKeyYIRMPROMAJBRFL-UHFFFAOYSA-N
MW352.44 g/mol
LogP-0.66
Rot. Bonds9

About 1-(2-aminoacetyl)-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-3-methylpyrrolidine-2-carboxamide

1-(2-aminoacetyl)-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-3-methylpyrrolidine-2-carboxamide (PubChem CID 143354227) has the molecular formula C17H28N4O4 and a molecular weight of 352.44 g/mol. Its IUPAC name is 1-(2-aminoacetyl)-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-3-methylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-(2-aminoacetyl)-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-3-methylpyrrolidine-2-carboxamide
PubChem CID143354227
Molecular FormulaC17H28N4O4
Molecular Weight352.44 g/mol
Exact Mass352.21
IUPAC Name1-(2-aminoacetyl)-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-3-methylpyrrolidine-2-carboxamide
SMILESC=CCNC(=O)C(=O)C(CCC)NC(=O)C1C(C)CCN1C(=O)CN
InChIInChI=1S/C17H28N4O4/c1-4-6-12(15(23)17(25)19-8-5-2)20-16(24)14-11(3)7-9-21(14)13(22)10-18/h5,11-12,14H,2,4,6-10,18H2,1,3H3,(H,19,25)(H,20,24)
InChIKeyYIRMPROMAJBRFL-UHFFFAOYSA-N
XLogP-0.66
TPSA121.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.44
LogP ≤ 5-0.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(2-aminoacetyl)-N-(1-amino-5-methyl-1,2-dioxooctan-3-yl)-3-methylpyrrolidine-2-carboxamide
CID 143354157
(2S,4R)-1-acetyl-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-4-methylpyrrolidine-2-carboxamide;ethane;propane
CID 143356601
(1R,2S,5S)-3-[(2S)-2-[carbamoyl(methyl)amino]-2-cyclohexylacetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 70331378
tert-butyl N-[1-[2-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 21017511
(3S,3aS,6aS)-2-[(2S)-2-amino-2-cyclohexylacetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]spiro[1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrole-6,1'-cyclopropane]-3-carboxamide
CID 70320725
(2S)-2-amino-5-[[(2S)-1-[(2S)-2-[[(3S)-1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
CID 58605297
(2S,3S)-1-[(2S)-2-[[(2S)-1-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)-3,3-dimethylbutan-2-yl]amino]-3-hydroxypropanoyl]-N-[(3S)-1,2-dioxo-1-(prop-2-enylamino)pentan-3-yl]-3-methylpyrrolidine-2-carboxamide
CID 143024982
3-methyl-1-[2-(prop-2-enylamino)acetyl]pyrrolidine-2-carboxylic acid
CID 102780415
1-(2-cyclohexylacetyl)-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-4-phenylpyrrolidine-2-carboxamide
CID 21017015
1-[2-(3,3-dimethylbutylamino)-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]pyrrolidine-2-carboxamide;propane
CID 162178931
(2S)-1-[(2S)-2-[[amino(hydroxy)methyl]amino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]pyrrolidine-2-carboxamide
CID 143361213
cyclopropylmethyl N-[1-cyclohexyl-2-[2-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]carbamate
CID 21016676

Frequently Asked Questions

What is the IUPAC name of 1-(2-aminoacetyl)-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-3-methylpyrrolidine-2-carboxamide?
The IUPAC name of 1-(2-aminoacetyl)-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-3-methylpyrrolidine-2-carboxamide (CID 143354227) is 1-(2-aminoacetyl)-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-3-methylpyrrolidine-2-carboxamide.
What is the SMILES notation for 1-(2-aminoacetyl)-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-3-methylpyrrolidine-2-carboxamide?
The canonical SMILES for 1-(2-aminoacetyl)-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-3-methylpyrrolidine-2-carboxamide is C=CCNC(=O)C(=O)C(CCC)NC(=O)C1C(C)CCN1C(=O)CN.
What is the InChIKey of 1-(2-aminoacetyl)-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-3-methylpyrrolidine-2-carboxamide?
The InChIKey is YIRMPROMAJBRFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N4O4/c1-4-6-12(15(23)17(25)19-8-5-2)20-16(24)14-11(3)7-9-21(14)13(22)10-18/h5,11-12,14H,2,4,6-10,18H2,1,3H3,(H,19,25)(H,20,24).
What are the key properties of 1-(2-aminoacetyl)-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-3-methylpyrrolidine-2-carboxamide?
1-(2-aminoacetyl)-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-3-methylpyrrolidine-2-carboxamide has a molecular weight of 352.44 g/mol, XLogP of -0.66, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-aminoacetyl)-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-3-methylpyrrolidine-2-carboxamide is sourced from PubChem (CID 143354227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).