(2S,4R)-1-acetyl-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-4-methylpyrrolidine-2-carboxamide;ethane;propane

C22H41N3O4 — CID 143356601

IUPAC(2S,4R)-1-acetyl-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-4-methylpyrrolidine-2-carboxamide;ethane;propane
SMILESC=CCNC(=O)C(=O)C(CCC)NC(=O)[C@@H]1C[C@@H](C)CN1C(C)=O.CC.CCC
InChIInChI=1S/C17H27N3O4.C3H8.C2H6/c1-5-7-13(15(22)17(24)18-8-6-2)19-16(23)14-9-11(3)10-20(14)12(4)21;1-3-2;1-2/h6,11,13-14H,2,5,7-10H2,1,3-4H3,(H,18,24)(H,19,23);3H2,1-2H3;1-2H3/t11-,13?,14+;;/m1../s1
InChIKeyOJLVKVCYZSAPRF-RYRNNKKGSA-N
MW411.59 g/mol
LogP2.84
Rot. Bonds8

About (2S,4R)-1-acetyl-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-4-methylpyrrolidine-2-carboxamide;ethane;propane

(2S,4R)-1-acetyl-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-4-methylpyrrolidine-2-carboxamide;ethane;propane (PubChem CID 143356601) has the molecular formula C22H41N3O4 and a molecular weight of 411.59 g/mol. Its IUPAC name is (2S,4R)-1-acetyl-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-4-methylpyrrolidine-2-carboxamide;ethane;propane.

Molecular Properties

Compound Name(2S,4R)-1-acetyl-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-4-methylpyrrolidine-2-carboxamide;ethane;propane
PubChem CID143356601
Molecular FormulaC22H41N3O4
Molecular Weight411.59 g/mol
Exact Mass411.31
IUPAC Name(2S,4R)-1-acetyl-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-4-methylpyrrolidine-2-carboxamide;ethane;propane
SMILESC=CCNC(=O)C(=O)C(CCC)NC(=O)[C@@H]1C[C@@H](C)CN1C(C)=O.CC.CCC
InChIInChI=1S/C17H27N3O4.C3H8.C2H6/c1-5-7-13(15(22)17(24)18-8-6-2)19-16(23)14-9-11(3)10-20(14)12(4)21;1-3-2;1-2/h6,11,13-14H,2,5,7-10H2,1,3-4H3,(H,18,24)(H,19,23);3H2,1-2H3;1-2H3/t11-,13?,14+;;/m1../s1
InChIKeyOJLVKVCYZSAPRF-RYRNNKKGSA-N
XLogP2.84
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.59
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-1,4-dimethylpyrrolidine-2-carboxamide
CID 143362697
(4-fluorophenyl)methyl 2-[[1-[(2S,4R)-2-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]-4-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3-methylbutanoate
CID 143353183
1-(2-aminoacetyl)-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-3-methylpyrrolidine-2-carboxamide
CID 143354227
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
prop-2-enyl 2-[[3-[[(2S,4R)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-5-oxohexanoyl]amino]-5-oxohexanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-4-methylpyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]acetate
CID 59992851
tert-butyl 2-[[1-[(2S)-2-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]-4-propan-2-ylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]acetate
CID 143362568
9H-fluoren-9-ylmethyl 2-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-1-carboxylate
CID 21016604
propan-2-yl N-[(2S)-1-[(4R)-2-[[2,3-dioxo-3-(prop-2-enylamino)propyl]carbamoyl]-4-methylpyrrolidin-1-yl]-1-oxooctan-2-yl]carbamate
CID 143315879
(2S)-1-[(2S)-2-(2,3-dihydro-1H-inden-2-yl)-2-(2,2-dimethylpropanoylamino)acetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]pyrrolidine-2-carboxamide
CID 58263020
cyclopropylmethyl 2-[[1-[2-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]-4-propan-2-ylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]propanoate
CID 143354230
(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

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-acetyl-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-4-methylpyrrolidine-2-carboxamide;ethane;propane?
The IUPAC name of (2S,4R)-1-acetyl-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-4-methylpyrrolidine-2-carboxamide;ethane;propane (CID 143356601) is (2S,4R)-1-acetyl-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-4-methylpyrrolidine-2-carboxamide;ethane;propane.
What is the SMILES notation for (2S,4R)-1-acetyl-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-4-methylpyrrolidine-2-carboxamide;ethane;propane?
The canonical SMILES for (2S,4R)-1-acetyl-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-4-methylpyrrolidine-2-carboxamide;ethane;propane is C=CCNC(=O)C(=O)C(CCC)NC(=O)[C@@H]1C[C@@H](C)CN1C(C)=O.CC.CCC.
What is the InChIKey of (2S,4R)-1-acetyl-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-4-methylpyrrolidine-2-carboxamide;ethane;propane?
The InChIKey is OJLVKVCYZSAPRF-RYRNNKKGSA-N. The full InChI is InChI=1S/C17H27N3O4.C3H8.C2H6/c1-5-7-13(15(22)17(24)18-8-6-2)19-16(23)14-9-11(3)10-20(14)12(4)21;1-3-2;1-2/h6,11,13-14H,2,5,7-10H2,1,3-4H3,(H,18,24)(H,19,23);3H2,1-2H3;1-2H3/t11-,13?,14+;;/m1../s1.
What are the key properties of (2S,4R)-1-acetyl-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-4-methylpyrrolidine-2-carboxamide;ethane;propane?
(2S,4R)-1-acetyl-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-4-methylpyrrolidine-2-carboxamide;ethane;propane has a molecular weight of 411.59 g/mol, XLogP of 2.84, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-acetyl-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-4-methylpyrrolidine-2-carboxamide;ethane;propane is sourced from PubChem (CID 143356601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).