N-[(3S,5S)-5-(ethylcarbamoyl)-1-(3-methylbut-2-enyl)pyrrolidin-3-yl]-1-methyl-2,4-dioxopyrimidine-5-carboxamide

C18H27N5O4 — CID 72883115

IUPACN-[(3S,5S)-5-(ethylcarbamoyl)-1-(3-methylbut-2-enyl)pyrrolidin-3-yl]-1-methyl-2,4-dioxopyrimidine-5-carboxamide
SMILESCCNC(=O)[C@@H]1C[C@H](NC(=O)c2cn(C)c(=O)[nH]c2=O)CN1CC=C(C)C
InChIInChI=1S/C18H27N5O4/c1-5-19-17(26)14-8-12(9-23(14)7-6-11(2)3)20-15(24)13-10-22(4)18(27)21-16(13)25/h6,10,12,14H,5,7-9H2,1-4H3,(H,19,26)(H,20,24)(H,21,25,27)/t12-,14-/m0/s1
InChIKeyHEMJNAYPKLPFAE-JSGCOSHPSA-N
MW377.45 g/mol
LogP-0.65
Rot. Bonds6

About N-[(3S,5S)-5-(ethylcarbamoyl)-1-(3-methylbut-2-enyl)pyrrolidin-3-yl]-1-methyl-2,4-dioxopyrimidine-5-carboxamide

N-[(3S,5S)-5-(ethylcarbamoyl)-1-(3-methylbut-2-enyl)pyrrolidin-3-yl]-1-methyl-2,4-dioxopyrimidine-5-carboxamide (PubChem CID 72883115) has the molecular formula C18H27N5O4 and a molecular weight of 377.45 g/mol. Its IUPAC name is N-[(3S,5S)-5-(ethylcarbamoyl)-1-(3-methylbut-2-enyl)pyrrolidin-3-yl]-1-methyl-2,4-dioxopyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-[(3S,5S)-5-(ethylcarbamoyl)-1-(3-methylbut-2-enyl)pyrrolidin-3-yl]-1-methyl-2,4-dioxopyrimidine-5-carboxamide
PubChem CID72883115
Molecular FormulaC18H27N5O4
Molecular Weight377.45 g/mol
Exact Mass377.21
IUPAC NameN-[(3S,5S)-5-(ethylcarbamoyl)-1-(3-methylbut-2-enyl)pyrrolidin-3-yl]-1-methyl-2,4-dioxopyrimidine-5-carboxamide
SMILESCCNC(=O)[C@@H]1C[C@H](NC(=O)c2cn(C)c(=O)[nH]c2=O)CN1CC=C(C)C
InChIInChI=1S/C18H27N5O4/c1-5-19-17(26)14-8-12(9-23(14)7-6-11(2)3)20-15(24)13-10-22(4)18(27)21-16(13)25/h6,10,12,14H,5,7-9H2,1-4H3,(H,19,26)(H,20,24)(H,21,25,27)/t12-,14-/m0/s1
InChIKeyHEMJNAYPKLPFAE-JSGCOSHPSA-N
XLogP-0.65
TPSA116.30 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.45
LogP ≤ 5-0.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2S,4R)-N-ethyl-1-(3-methylbut-2-enyl)-4-[(4-propylbenzoyl)amino]pyrrolidine-2-carboxamide
CID 72865853
(2S,4R)-N-ethyl-4-[(3-hydroxy-4-methylbenzoyl)amino]-1-(3-methylbut-2-enyl)pyrrolidine-2-carboxamide
CID 72907895
(2S,4S)-N-ethyl-4-[(2-phenylbenzoyl)amino]-1-prop-2-enylpyrrolidine-2-carboxamide
CID 72890005
N,N-diethyl-1-(3-methylbut-2-enyl)-4-[(5-methylthiophene-2-carbonyl)amino]pyrrolidine-2-carboxamide
CID 156606803
N-[(3S,5S)-1-(cyclopropylmethyl)-5-(ethylcarbamoyl)pyrrolidin-3-yl]-5-methyl-1H-imidazole-2-carboxamide
CID 72856018
N-[(3R,5S)-5-(ethylcarbamoyl)-1-[(1-methylimidazol-2-yl)methyl]pyrrolidin-3-yl]-6-oxo-1H-pyridine-3-carboxamide
CID 72865561
N-[(3R,5S)-5-(ethylcarbamoyl)-1-[(2-methylphenyl)methyl]pyrrolidin-3-yl]-1-methylpyrazole-3-carboxamide
CID 72935005
N-[(3R,5S)-5-(ethylcarbamoyl)-1-(2-phenylethyl)pyrrolidin-3-yl]-5-methyl-1,2-oxazole-4-carboxamide
CID 72907535
5-ethyl-N-[(3S,5S)-5-(ethylcarbamoyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-4-methyl-1H-pyrazole-3-carboxamide
CID 72921865
N-ethyl-1-methyl-4-[[2-[(4-methylphenyl)methyl]benzoyl]amino]pyrrolidine-2-carboxamide
CID 156607252
1-methyl-N-(methylcarbamoyl)-2,4-dioxopyrimidine-5-carboxamide
CID 819273
N-[(3S,5S)-5-(ethylcarbamoyl)-1-(3-methylsulfanylpropyl)pyrrolidin-3-yl]-4-methylpyrimidine-5-carboxamide
CID 72862078

Frequently Asked Questions

What is the IUPAC name of N-[(3S,5S)-5-(ethylcarbamoyl)-1-(3-methylbut-2-enyl)pyrrolidin-3-yl]-1-methyl-2,4-dioxopyrimidine-5-carboxamide?
The IUPAC name of N-[(3S,5S)-5-(ethylcarbamoyl)-1-(3-methylbut-2-enyl)pyrrolidin-3-yl]-1-methyl-2,4-dioxopyrimidine-5-carboxamide (CID 72883115) is N-[(3S,5S)-5-(ethylcarbamoyl)-1-(3-methylbut-2-enyl)pyrrolidin-3-yl]-1-methyl-2,4-dioxopyrimidine-5-carboxamide.
What is the SMILES notation for N-[(3S,5S)-5-(ethylcarbamoyl)-1-(3-methylbut-2-enyl)pyrrolidin-3-yl]-1-methyl-2,4-dioxopyrimidine-5-carboxamide?
The canonical SMILES for N-[(3S,5S)-5-(ethylcarbamoyl)-1-(3-methylbut-2-enyl)pyrrolidin-3-yl]-1-methyl-2,4-dioxopyrimidine-5-carboxamide is CCNC(=O)[C@@H]1C[C@H](NC(=O)c2cn(C)c(=O)[nH]c2=O)CN1CC=C(C)C.
What is the InChIKey of N-[(3S,5S)-5-(ethylcarbamoyl)-1-(3-methylbut-2-enyl)pyrrolidin-3-yl]-1-methyl-2,4-dioxopyrimidine-5-carboxamide?
The InChIKey is HEMJNAYPKLPFAE-JSGCOSHPSA-N. The full InChI is InChI=1S/C18H27N5O4/c1-5-19-17(26)14-8-12(9-23(14)7-6-11(2)3)20-15(24)13-10-22(4)18(27)21-16(13)25/h6,10,12,14H,5,7-9H2,1-4H3,(H,19,26)(H,20,24)(H,21,25,27)/t12-,14-/m0/s1.
What are the key properties of N-[(3S,5S)-5-(ethylcarbamoyl)-1-(3-methylbut-2-enyl)pyrrolidin-3-yl]-1-methyl-2,4-dioxopyrimidine-5-carboxamide?
N-[(3S,5S)-5-(ethylcarbamoyl)-1-(3-methylbut-2-enyl)pyrrolidin-3-yl]-1-methyl-2,4-dioxopyrimidine-5-carboxamide has a molecular weight of 377.45 g/mol, XLogP of -0.65, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,5S)-5-(ethylcarbamoyl)-1-(3-methylbut-2-enyl)pyrrolidin-3-yl]-1-methyl-2,4-dioxopyrimidine-5-carboxamide is sourced from PubChem (CID 72883115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).