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

C15H27N5O4S — CID 11865816

IUPAC(2S,3S)-N-(2-amino-2-oxoethyl)-N-methyl-1-(2-methylsulfanylacetyl)-3-(propan-2-ylcarbamoylamino)pyrrolidine-2-carboxamide
SMILESCSCC(=O)N1CC[C@H](NC(=O)NC(C)C)[C@H]1C(=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)/t10-,13-/m0/s1
InChIKeyMRYLUKNBRYQFEM-GWCFXTLKSA-N
MW373.48 g/mol
LogP-1.03
Rot. Bonds7

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

(2S,3S)-N-(2-amino-2-oxoethyl)-N-methyl-1-(2-methylsulfanylacetyl)-3-(propan-2-ylcarbamoylamino)pyrrolidine-2-carboxamide (PubChem CID 11865816) has the molecular formula C15H27N5O4S and a molecular weight of 373.48 g/mol. Its IUPAC name is (2S,3S)-N-(2-amino-2-oxoethyl)-N-methyl-1-(2-methylsulfanylacetyl)-3-(propan-2-ylcarbamoylamino)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,3S)-N-(2-amino-2-oxoethyl)-N-methyl-1-(2-methylsulfanylacetyl)-3-(propan-2-ylcarbamoylamino)pyrrolidine-2-carboxamide
PubChem CID11865816
Molecular FormulaC15H27N5O4S
Molecular Weight373.48 g/mol
Exact Mass373.18
IUPAC Name(2S,3S)-N-(2-amino-2-oxoethyl)-N-methyl-1-(2-methylsulfanylacetyl)-3-(propan-2-ylcarbamoylamino)pyrrolidine-2-carboxamide
SMILESCSCC(=O)N1CC[C@H](NC(=O)NC(C)C)[C@H]1C(=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)/t10-,13-/m0/s1
InChIKeyMRYLUKNBRYQFEM-GWCFXTLKSA-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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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-N-(2-amino-2-oxoethyl)-N-methyl-1-(2-methylsulfanylacetyl)-3-(propan-2-ylcarbamoylamino)pyrrolidine-2-carboxamide?
The IUPAC name of (2S,3S)-N-(2-amino-2-oxoethyl)-N-methyl-1-(2-methylsulfanylacetyl)-3-(propan-2-ylcarbamoylamino)pyrrolidine-2-carboxamide (CID 11865816) is (2S,3S)-N-(2-amino-2-oxoethyl)-N-methyl-1-(2-methylsulfanylacetyl)-3-(propan-2-ylcarbamoylamino)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,3S)-N-(2-amino-2-oxoethyl)-N-methyl-1-(2-methylsulfanylacetyl)-3-(propan-2-ylcarbamoylamino)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,3S)-N-(2-amino-2-oxoethyl)-N-methyl-1-(2-methylsulfanylacetyl)-3-(propan-2-ylcarbamoylamino)pyrrolidine-2-carboxamide is CSCC(=O)N1CC[C@H](NC(=O)NC(C)C)[C@H]1C(=O)N(C)CC(N)=O.
What is the InChIKey of (2S,3S)-N-(2-amino-2-oxoethyl)-N-methyl-1-(2-methylsulfanylacetyl)-3-(propan-2-ylcarbamoylamino)pyrrolidine-2-carboxamide?
The InChIKey is MRYLUKNBRYQFEM-GWCFXTLKSA-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)/t10-,13-/m0/s1.
What are the key properties of (2S,3S)-N-(2-amino-2-oxoethyl)-N-methyl-1-(2-methylsulfanylacetyl)-3-(propan-2-ylcarbamoylamino)pyrrolidine-2-carboxamide?
(2S,3S)-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 (2S,3S)-N-(2-amino-2-oxoethyl)-N-methyl-1-(2-methylsulfanylacetyl)-3-(propan-2-ylcarbamoylamino)pyrrolidine-2-carboxamide is sourced from PubChem (CID 11865816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).