N-(2-amino-2-oxoethyl)-N-methyl-1-(2-methylsulfanylacetyl)-3-(prop-2-enylcarbamoylamino)pyrrolidine-2-carboxamide

C15H25N5O4S — CID 3677831

IUPACN-(2-amino-2-oxoethyl)-N-methyl-1-(2-methylsulfanylacetyl)-3-(prop-2-enylcarbamoylamino)pyrrolidine-2-carboxamide
SMILESC=CCNC(=O)NC1CCN(C(=O)CSC)C1C(=O)N(C)CC(N)=O
InChIInChI=1S/C15H25N5O4S/c1-4-6-17-15(24)18-10-5-7-20(12(22)9-25-3)13(10)14(23)19(2)8-11(16)21/h4,10,13H,1,5-9H2,2-3H3,(H2,16,21)(H2,17,18,24)
InChIKeyTYJXGYGBHWRQET-UHFFFAOYSA-N
MW371.46 g/mol
LogP-1.25
Rot. Bonds8

About N-(2-amino-2-oxoethyl)-N-methyl-1-(2-methylsulfanylacetyl)-3-(prop-2-enylcarbamoylamino)pyrrolidine-2-carboxamide

N-(2-amino-2-oxoethyl)-N-methyl-1-(2-methylsulfanylacetyl)-3-(prop-2-enylcarbamoylamino)pyrrolidine-2-carboxamide (PubChem CID 3677831) has the molecular formula C15H25N5O4S and a molecular weight of 371.46 g/mol. Its IUPAC name is N-(2-amino-2-oxoethyl)-N-methyl-1-(2-methylsulfanylacetyl)-3-(prop-2-enylcarbamoylamino)pyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN-(2-amino-2-oxoethyl)-N-methyl-1-(2-methylsulfanylacetyl)-3-(prop-2-enylcarbamoylamino)pyrrolidine-2-carboxamide
PubChem CID3677831
Molecular FormulaC15H25N5O4S
Molecular Weight371.46 g/mol
Exact Mass371.16
IUPAC NameN-(2-amino-2-oxoethyl)-N-methyl-1-(2-methylsulfanylacetyl)-3-(prop-2-enylcarbamoylamino)pyrrolidine-2-carboxamide
SMILESC=CCNC(=O)NC1CCN(C(=O)CSC)C1C(=O)N(C)CC(N)=O
InChIInChI=1S/C15H25N5O4S/c1-4-6-17-15(24)18-10-5-7-20(12(22)9-25-3)13(10)14(23)19(2)8-11(16)21/h4,10,13H,1,5-9H2,2-3H3,(H2,16,21)(H2,17,18,24)
InChIKeyTYJXGYGBHWRQET-UHFFFAOYSA-N
XLogP-1.25
TPSA124.84 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.46
LogP ≤ 5-1.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S,4S)-N-(2-amino-2-oxoethyl)-N-methyl-1-(2-methylsulfanylacetyl)-4-(propan-2-ylcarbamoylamino)pyrrolidine-2-carboxamide
CID 7049386
(2R)-1-[(2S,3S)-1-(2-methylsulfanylacetyl)-3-(prop-2-enylcarbamoylamino)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide
CID 11865810
(2S,3S)-N-(2-amino-2-oxoethyl)-N-methyl-1-(2-methylsulfanylacetyl)-3-(propan-2-ylcarbamoylamino)pyrrolidine-2-carboxamide
CID 11865816
(2S,3S)-N-(2-amino-2-oxoethyl)-1-(3,3-dimethylbutanoyl)-N-methyl-3-(prop-2-enylcarbamoylamino)pyrrolidine-2-carboxamide
CID 11865820
(2S,4S)-N-[(2S)-1-amino-4-methylsulfonyl-1-oxobutan-2-yl]-1-(2-methylsulfanylacetyl)-4-(prop-2-enylcarbamoylamino)pyrrolidine-2-carboxamide
CID 11882013
(2S,3S)-N-[(2S)-1-amino-5-[(2-methylsulfanylacetyl)amino]-1-oxopentan-2-yl]-1-(2-methylsulfanylacetyl)-3-(propan-2-ylcarbamoylamino)pyrrolidine-2-carboxamide
CID 11882088
5-(2-Methylthioethyl)-3-prop-2-enylimidazolidin-4-one
CID 3981587
(2S,4S)-N-(2-amino-2-oxoethyl)-N-methyl-1-(2-methylsulfanylacetyl)-4-(prop-2-enylcarbamoylamino)pyrrolidine-2-carboxamide
CID 7049387
S-methyl (2S)-5-(carbamoylamino)-2-[[(2S)-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propanoyl]amino]pentanethioate
CID 138664151
N-(2-amino-2-oxoethyl)-N-methyl-1-(2-methylsulfanylacetyl)-4-(propan-2-ylcarbamoylamino)pyrrolidine-2-carboxamide
CID 3346509
1-[1-(2-Methylsulfanylacetyl)-3-(propan-2-ylcarbamoylamino)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide
CID 3452916
N-[1-amino-5-[(2-methylsulfanylacetyl)amino]-1-oxopentan-2-yl]-1-(2-methylsulfanylacetyl)-3-(propan-2-ylcarbamoylamino)pyrrolidine-2-carboxamide
CID 3680716

Frequently Asked Questions

What is the IUPAC name of N-(2-amino-2-oxoethyl)-N-methyl-1-(2-methylsulfanylacetyl)-3-(prop-2-enylcarbamoylamino)pyrrolidine-2-carboxamide?
The IUPAC name of N-(2-amino-2-oxoethyl)-N-methyl-1-(2-methylsulfanylacetyl)-3-(prop-2-enylcarbamoylamino)pyrrolidine-2-carboxamide (CID 3677831) is N-(2-amino-2-oxoethyl)-N-methyl-1-(2-methylsulfanylacetyl)-3-(prop-2-enylcarbamoylamino)pyrrolidine-2-carboxamide.
What is the SMILES notation for N-(2-amino-2-oxoethyl)-N-methyl-1-(2-methylsulfanylacetyl)-3-(prop-2-enylcarbamoylamino)pyrrolidine-2-carboxamide?
The canonical SMILES for N-(2-amino-2-oxoethyl)-N-methyl-1-(2-methylsulfanylacetyl)-3-(prop-2-enylcarbamoylamino)pyrrolidine-2-carboxamide is C=CCNC(=O)NC1CCN(C(=O)CSC)C1C(=O)N(C)CC(N)=O.
What is the InChIKey of N-(2-amino-2-oxoethyl)-N-methyl-1-(2-methylsulfanylacetyl)-3-(prop-2-enylcarbamoylamino)pyrrolidine-2-carboxamide?
The InChIKey is TYJXGYGBHWRQET-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N5O4S/c1-4-6-17-15(24)18-10-5-7-20(12(22)9-25-3)13(10)14(23)19(2)8-11(16)21/h4,10,13H,1,5-9H2,2-3H3,(H2,16,21)(H2,17,18,24).
What are the key properties of N-(2-amino-2-oxoethyl)-N-methyl-1-(2-methylsulfanylacetyl)-3-(prop-2-enylcarbamoylamino)pyrrolidine-2-carboxamide?
N-(2-amino-2-oxoethyl)-N-methyl-1-(2-methylsulfanylacetyl)-3-(prop-2-enylcarbamoylamino)pyrrolidine-2-carboxamide has a molecular weight of 371.46 g/mol, XLogP of -1.25, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-amino-2-oxoethyl)-N-methyl-1-(2-methylsulfanylacetyl)-3-(prop-2-enylcarbamoylamino)pyrrolidine-2-carboxamide is sourced from PubChem (CID 3677831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).