N-(2-amino-2-oxoethyl)-N-methyl-1-(2-methylsulfanylacetyl)-3-(propan-2-ylcarbamoylamino)pyrrolidine-2-carboxamide

C15H27N5O4S — CID 3785458

IUPACN-(2-amino-2-oxoethyl)-N-methyl-1-(2-methylsulfanylacetyl)-3-(propan-2-ylcarbamoylamino)pyrrolidine-2-carboxamide
SMILESCSCC(=O)N1CCC(NC(=O)NC(C)C)C1C(=O)N(C)CC(N)=O
InChIInChI=1S/C15H27N5O4S/c1-9(2)17-15(24)18-10-5-6-20(12(22)8-25-4)13(10)14(23)19(3)7-11(16)21/h9-10,13H,5-8H2,1-4H3,(H2,16,21)(H2,17,18,24)
InChIKeyMRYLUKNBRYQFEM-UHFFFAOYSA-N
MW373.48 g/mol
LogP-1.03
Rot. Bonds7

About N-(2-amino-2-oxoethyl)-N-methyl-1-(2-methylsulfanylacetyl)-3-(propan-2-ylcarbamoylamino)pyrrolidine-2-carboxamide

N-(2-amino-2-oxoethyl)-N-methyl-1-(2-methylsulfanylacetyl)-3-(propan-2-ylcarbamoylamino)pyrrolidine-2-carboxamide (PubChem CID 3785458) has the molecular formula C15H27N5O4S and a molecular weight of 373.48 g/mol. Its IUPAC name is N-(2-amino-2-oxoethyl)-N-methyl-1-(2-methylsulfanylacetyl)-3-(propan-2-ylcarbamoylamino)pyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN-(2-amino-2-oxoethyl)-N-methyl-1-(2-methylsulfanylacetyl)-3-(propan-2-ylcarbamoylamino)pyrrolidine-2-carboxamide
PubChem CID3785458
Molecular FormulaC15H27N5O4S
Molecular Weight373.48 g/mol
Exact Mass373.18
IUPAC NameN-(2-amino-2-oxoethyl)-N-methyl-1-(2-methylsulfanylacetyl)-3-(propan-2-ylcarbamoylamino)pyrrolidine-2-carboxamide
SMILESCSCC(=O)N1CCC(NC(=O)NC(C)C)C1C(=O)N(C)CC(N)=O
InChIInChI=1S/C15H27N5O4S/c1-9(2)17-15(24)18-10-5-6-20(12(22)8-25-4)13(10)14(23)19(3)7-11(16)21/h9-10,13H,5-8H2,1-4H3,(H2,16,21)(H2,17,18,24)
InChIKeyMRYLUKNBRYQFEM-UHFFFAOYSA-N
XLogP-1.03
TPSA124.84 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.48
LogP ≤ 5-1.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-aminobutyryl-L-proline 3-methylthiopropylamide
CID 11666411
N-acetyl-Cys-Gly-Pro-Cys-amide
CID 9844999
H-Pyr-Nva-D-Met-NH2
CID 73351798
Ac-Met-Pro-Cys-Gly-NH2
CID 155552601
(2S,4S)-N-(2-amino-2-oxoethyl)-N-methyl-1-(2-methylsulfanylacetyl)-4-(propan-2-ylcarbamoylamino)pyrrolidine-2-carboxamide
CID 7049386
(2S,4S)-N-(2-amino-2-oxoethyl)-4-(cyclohexylcarbamoylamino)-N-methyl-1-(2-methylsulfanylacetyl)pyrrolidine-2-carboxamide
CID 7049388
(2S,3S)-N-[(2S)-1-amino-5-[(2-methylsulfanylacetyl)amino]-1-oxopentan-2-yl]-3-(cyclohexylcarbamoylamino)-1-(2-methylsulfanylacetyl)pyrrolidine-2-carboxamide
CID 7128069
(2R)-1-[(2S,3S)-1-(2-methylsulfanylacetyl)-3-(prop-2-enylcarbamoylamino)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide
CID 11865810
(2R)-1-[(2S,3S)-3-(cyclohexylcarbamoylamino)-1-(2-methylsulfanylacetyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide
CID 11865812
(2S,3S)-N-(2-amino-2-oxoethyl)-N-methyl-1-(2-methylsulfanylacetyl)-3-(propan-2-ylcarbamoylamino)pyrrolidine-2-carboxamide
CID 11865816
(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
(2S)-N-(2-methylsulfanylpropyl)pyrrolidine-2-carboxamide
CID 91660808

Frequently Asked Questions

What is the IUPAC name of N-(2-amino-2-oxoethyl)-N-methyl-1-(2-methylsulfanylacetyl)-3-(propan-2-ylcarbamoylamino)pyrrolidine-2-carboxamide?
The IUPAC name of N-(2-amino-2-oxoethyl)-N-methyl-1-(2-methylsulfanylacetyl)-3-(propan-2-ylcarbamoylamino)pyrrolidine-2-carboxamide (CID 3785458) is N-(2-amino-2-oxoethyl)-N-methyl-1-(2-methylsulfanylacetyl)-3-(propan-2-ylcarbamoylamino)pyrrolidine-2-carboxamide.
What is the SMILES notation for N-(2-amino-2-oxoethyl)-N-methyl-1-(2-methylsulfanylacetyl)-3-(propan-2-ylcarbamoylamino)pyrrolidine-2-carboxamide?
The canonical SMILES for N-(2-amino-2-oxoethyl)-N-methyl-1-(2-methylsulfanylacetyl)-3-(propan-2-ylcarbamoylamino)pyrrolidine-2-carboxamide is CSCC(=O)N1CCC(NC(=O)NC(C)C)C1C(=O)N(C)CC(N)=O.
What is the InChIKey of N-(2-amino-2-oxoethyl)-N-methyl-1-(2-methylsulfanylacetyl)-3-(propan-2-ylcarbamoylamino)pyrrolidine-2-carboxamide?
The InChIKey is MRYLUKNBRYQFEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27N5O4S/c1-9(2)17-15(24)18-10-5-6-20(12(22)8-25-4)13(10)14(23)19(3)7-11(16)21/h9-10,13H,5-8H2,1-4H3,(H2,16,21)(H2,17,18,24).
What are the key properties of N-(2-amino-2-oxoethyl)-N-methyl-1-(2-methylsulfanylacetyl)-3-(propan-2-ylcarbamoylamino)pyrrolidine-2-carboxamide?
N-(2-amino-2-oxoethyl)-N-methyl-1-(2-methylsulfanylacetyl)-3-(propan-2-ylcarbamoylamino)pyrrolidine-2-carboxamide has a molecular weight of 373.48 g/mol, XLogP of -1.03, 7 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-(propan-2-ylcarbamoylamino)pyrrolidine-2-carboxamide is sourced from PubChem (CID 3785458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).