N-[(3R,4S)-4-cyclopropyl-1-(3-methylbutanoyl)pyrrolidin-3-yl]-2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetamide

C19H28N4O4 — CID 72919470

IUPACN-[(3R,4S)-4-cyclopropyl-1-(3-methylbutanoyl)pyrrolidin-3-yl]-2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetamide
SMILESCc1cn(CC(=O)N[C@H]2CN(C(=O)CC(C)C)C[C@@H]2C2CC2)c(=O)[nH]c1=O
InChIInChI=1S/C19H28N4O4/c1-11(2)6-17(25)22-8-14(13-4-5-13)15(9-22)20-16(24)10-23-7-12(3)18(26)21-19(23)27/h7,11,13-15H,4-6,8-10H2,1-3H3,(H,20,24)(H,21,26,27)/t14-,15+/m1/s1
InChIKeyHQFWCVTYEIEDIE-CABCVRRESA-N
MW376.46 g/mol
LogP0.24
Rot. Bonds6

About N-[(3R,4S)-4-cyclopropyl-1-(3-methylbutanoyl)pyrrolidin-3-yl]-2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetamide

N-[(3R,4S)-4-cyclopropyl-1-(3-methylbutanoyl)pyrrolidin-3-yl]-2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetamide (PubChem CID 72919470) has the molecular formula C19H28N4O4 and a molecular weight of 376.46 g/mol. Its IUPAC name is N-[(3R,4S)-4-cyclopropyl-1-(3-methylbutanoyl)pyrrolidin-3-yl]-2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetamide.

Molecular Properties

Compound NameN-[(3R,4S)-4-cyclopropyl-1-(3-methylbutanoyl)pyrrolidin-3-yl]-2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetamide
PubChem CID72919470
Molecular FormulaC19H28N4O4
Molecular Weight376.46 g/mol
Exact Mass376.21
IUPAC NameN-[(3R,4S)-4-cyclopropyl-1-(3-methylbutanoyl)pyrrolidin-3-yl]-2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetamide
SMILESCc1cn(CC(=O)N[C@H]2CN(C(=O)CC(C)C)C[C@@H]2C2CC2)c(=O)[nH]c1=O
InChIInChI=1S/C19H28N4O4/c1-11(2)6-17(25)22-8-14(13-4-5-13)15(9-22)20-16(24)10-23-7-12(3)18(26)21-19(23)27/h7,11,13-15H,4-6,8-10H2,1-3H3,(H,20,24)(H,21,26,27)/t14-,15+/m1/s1
InChIKeyHQFWCVTYEIEDIE-CABCVRRESA-N
XLogP0.24
TPSA104.27 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.46
LogP ≤ 50.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-((1-ethylpyrrolidin-2-yl)methyl)-2-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)acetamide
CID 45280809
5-[3-(Cyclopropylmethyl)-4-oxo-1,3-diazaspiro[4.4]nonan-2-yl]-1,3-dimethylpyrimidine-2,4-dione
CID 71861792
1,3-Dimethyl-5-[3-(2-methylpropyl)-4-oxo-1,3-diazaspiro[4.4]nonan-2-yl]pyrimidine-2,4-dione
CID 71981836
N-{(3R*,4S*)-4-cyclopropyl-1-[(diethylamino)carbonyl]pyrrolidin-3-yl}-1-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carboxamide
CID 72882371
N-{(3S*,4R*)-4-isopropyl-1-[(5-methyl-2,4-dioxo-3,4-dihydro-1(2H)-pyrimidinyl)acetyl]-3-pyrrolidinyl}methanesulfonamide
CID 70706988
5-{2-[(3R*,4S*)-3-amino-4-cyclopropylpyrrolidin-1-yl]-2-oxoethyl}-3-methylpyrimidine-2,4(1H,3H)-dione
CID 72858431
N'-{(3S*,4R*)-1-[3-(2,4-dioxo-3,4-dihydro-1(2H)-pyrimidinyl)propanoyl]-4-isopropyl-3-pyrrolidinyl}-N,N-dimethylurea
CID 72899538
5-[2-[(3R,4S)-3-amino-4-propylpyrrolidin-1-yl]-2-oxoethyl]-1H-pyrimidine-2,4-dione
CID 72918964
1-[(3R,5S)-1-[(2S)-3-amino-2-methylpropyl]-5-[[(2,4-dioxo-1H-pyrimidin-5-yl)methylamino]methyl]pyrrolidin-3-yl]-3-methylurea
CID 90212321
5-[[[1-(3-aminopropyl)-4-tert-butylpyrrolidin-2-yl]methylamino]methyl]-1H-pyrimidine-2,4-dione
CID 132234546
N-[(3S,4R)-4-cyclopropyl-1-(3-methylbutanoyl)pyrrolidin-3-yl]-2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetamide
CID 133122006
N-[(3S)-4-cyclopropyl-1-(3-methylbutanoyl)pyrrolidin-3-yl]-2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetamide
CID 139474549

Frequently Asked Questions

What is the IUPAC name of N-[(3R,4S)-4-cyclopropyl-1-(3-methylbutanoyl)pyrrolidin-3-yl]-2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetamide?
The IUPAC name of N-[(3R,4S)-4-cyclopropyl-1-(3-methylbutanoyl)pyrrolidin-3-yl]-2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetamide (CID 72919470) is N-[(3R,4S)-4-cyclopropyl-1-(3-methylbutanoyl)pyrrolidin-3-yl]-2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetamide.
What is the SMILES notation for N-[(3R,4S)-4-cyclopropyl-1-(3-methylbutanoyl)pyrrolidin-3-yl]-2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetamide?
The canonical SMILES for N-[(3R,4S)-4-cyclopropyl-1-(3-methylbutanoyl)pyrrolidin-3-yl]-2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetamide is Cc1cn(CC(=O)N[C@H]2CN(C(=O)CC(C)C)C[C@@H]2C2CC2)c(=O)[nH]c1=O.
What is the InChIKey of N-[(3R,4S)-4-cyclopropyl-1-(3-methylbutanoyl)pyrrolidin-3-yl]-2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetamide?
The InChIKey is HQFWCVTYEIEDIE-CABCVRRESA-N. The full InChI is InChI=1S/C19H28N4O4/c1-11(2)6-17(25)22-8-14(13-4-5-13)15(9-22)20-16(24)10-23-7-12(3)18(26)21-19(23)27/h7,11,13-15H,4-6,8-10H2,1-3H3,(H,20,24)(H,21,26,27)/t14-,15+/m1/s1.
What are the key properties of N-[(3R,4S)-4-cyclopropyl-1-(3-methylbutanoyl)pyrrolidin-3-yl]-2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetamide?
N-[(3R,4S)-4-cyclopropyl-1-(3-methylbutanoyl)pyrrolidin-3-yl]-2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetamide has a molecular weight of 376.46 g/mol, XLogP of 0.24, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,4S)-4-cyclopropyl-1-(3-methylbutanoyl)pyrrolidin-3-yl]-2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetamide is sourced from PubChem (CID 72919470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).