(2S,4S)-N-(2-amino-2-oxoethyl)-N-methyl-1-(2-methylsulfanylacetyl)-4-(prop-2-enylcarbamoylamino)pyrrolidine-2-carboxamide

C15H25N5O4S — CID 7049387

IUPAC(2S,4S)-N-(2-amino-2-oxoethyl)-N-methyl-1-(2-methylsulfanylacetyl)-4-(prop-2-enylcarbamoylamino)pyrrolidine-2-carboxamide
SMILESC=CCNC(=O)N[C@H]1C[C@@H](C(=O)N(C)CC(N)=O)N(C(=O)CSC)C1
InChIInChI=1S/C15H25N5O4S/c1-4-5-17-15(24)18-10-6-11(14(23)19(2)8-12(16)21)20(7-10)13(22)9-25-3/h4,10-11H,1,5-9H2,2-3H3,(H2,16,21)(H2,17,18,24)/t10-,11-/m0/s1
InChIKeyNEKHLMFDTSMJFG-QWRGUYRKSA-N
MW371.46 g/mol
LogP-1.25
Rot. Bonds8

About (2S,4S)-N-(2-amino-2-oxoethyl)-N-methyl-1-(2-methylsulfanylacetyl)-4-(prop-2-enylcarbamoylamino)pyrrolidine-2-carboxamide

(2S,4S)-N-(2-amino-2-oxoethyl)-N-methyl-1-(2-methylsulfanylacetyl)-4-(prop-2-enylcarbamoylamino)pyrrolidine-2-carboxamide (PubChem CID 7049387) has the molecular formula C15H25N5O4S and a molecular weight of 371.46 g/mol. Its IUPAC name is (2S,4S)-N-(2-amino-2-oxoethyl)-N-methyl-1-(2-methylsulfanylacetyl)-4-(prop-2-enylcarbamoylamino)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4S)-N-(2-amino-2-oxoethyl)-N-methyl-1-(2-methylsulfanylacetyl)-4-(prop-2-enylcarbamoylamino)pyrrolidine-2-carboxamide
PubChem CID7049387
Molecular FormulaC15H25N5O4S
Molecular Weight371.46 g/mol
Exact Mass371.16
IUPAC Name(2S,4S)-N-(2-amino-2-oxoethyl)-N-methyl-1-(2-methylsulfanylacetyl)-4-(prop-2-enylcarbamoylamino)pyrrolidine-2-carboxamide
SMILESC=CCNC(=O)N[C@H]1C[C@@H](C(=O)N(C)CC(N)=O)N(C(=O)CSC)C1
InChIInChI=1S/C15H25N5O4S/c1-4-5-17-15(24)18-10-6-11(14(23)19(2)8-12(16)21)20(7-10)13(22)9-25-3/h4,10-11H,1,5-9H2,2-3H3,(H2,16,21)(H2,17,18,24)/t10-,11-/m0/s1
InChIKeyNEKHLMFDTSMJFG-QWRGUYRKSA-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
(2S,4S)-N-(2-amino-2-oxoethyl)-4-(cyclohexylcarbamoylamino)-N-methyl-1-(2-methylsulfanylacetyl)pyrrolidine-2-carboxamide
CID 7049388
methyl (2R)-3-methyl-2-[[(2S,4S)-1-(2-methylsulfanylacetyl)-4-(prop-2-enylcarbamoylamino)pyrrolidine-2-carbonyl]amino]butanoate
CID 7049408
(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,4S)-N-[(2S)-1-amino-4-methylsulfonyl-1-oxobutan-2-yl]-1-(2-methylsulfanylacetyl)-4-(prop-2-enylcarbamoylamino)pyrrolidine-2-carboxamide
CID 11882013
5-(2-Methylthioethyl)-3-prop-2-enylimidazolidin-4-one
CID 3981587
N-(2-amino-2-oxoethyl)-N-methyl-1-(2-methylsulfanylacetyl)-4-(propan-2-ylcarbamoylamino)pyrrolidine-2-carboxamide
CID 3346509
1-[3-(2-Methylsulfonylethyl)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-3-prop-2-enylurea
CID 3419174
N-(2-amino-2-oxoethyl)-N-methyl-1-(2-methylsulfanylacetyl)-3-(prop-2-enylcarbamoylamino)pyrrolidine-2-carboxamide
CID 3677831
N-[1-amino-5-[(2-methylsulfanylacetyl)amino]-1-oxopentan-2-yl]-1-(2-methylsulfanylacetyl)-3-(prop-2-enylcarbamoylamino)pyrrolidine-2-carboxamide
CID 3725858
N-(2-amino-2-oxoethyl)-N-methyl-1-(2-methylsulfanylacetyl)-4-(prop-2-enylcarbamoylamino)pyrrolidine-2-carboxamide
CID 3746985

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-N-(2-amino-2-oxoethyl)-N-methyl-1-(2-methylsulfanylacetyl)-4-(prop-2-enylcarbamoylamino)pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4S)-N-(2-amino-2-oxoethyl)-N-methyl-1-(2-methylsulfanylacetyl)-4-(prop-2-enylcarbamoylamino)pyrrolidine-2-carboxamide (CID 7049387) is (2S,4S)-N-(2-amino-2-oxoethyl)-N-methyl-1-(2-methylsulfanylacetyl)-4-(prop-2-enylcarbamoylamino)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4S)-N-(2-amino-2-oxoethyl)-N-methyl-1-(2-methylsulfanylacetyl)-4-(prop-2-enylcarbamoylamino)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4S)-N-(2-amino-2-oxoethyl)-N-methyl-1-(2-methylsulfanylacetyl)-4-(prop-2-enylcarbamoylamino)pyrrolidine-2-carboxamide is C=CCNC(=O)N[C@H]1C[C@@H](C(=O)N(C)CC(N)=O)N(C(=O)CSC)C1.
What is the InChIKey of (2S,4S)-N-(2-amino-2-oxoethyl)-N-methyl-1-(2-methylsulfanylacetyl)-4-(prop-2-enylcarbamoylamino)pyrrolidine-2-carboxamide?
The InChIKey is NEKHLMFDTSMJFG-QWRGUYRKSA-N. The full InChI is InChI=1S/C15H25N5O4S/c1-4-5-17-15(24)18-10-6-11(14(23)19(2)8-12(16)21)20(7-10)13(22)9-25-3/h4,10-11H,1,5-9H2,2-3H3,(H2,16,21)(H2,17,18,24)/t10-,11-/m0/s1.
What are the key properties of (2S,4S)-N-(2-amino-2-oxoethyl)-N-methyl-1-(2-methylsulfanylacetyl)-4-(prop-2-enylcarbamoylamino)pyrrolidine-2-carboxamide?
(2S,4S)-N-(2-amino-2-oxoethyl)-N-methyl-1-(2-methylsulfanylacetyl)-4-(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 (2S,4S)-N-(2-amino-2-oxoethyl)-N-methyl-1-(2-methylsulfanylacetyl)-4-(prop-2-enylcarbamoylamino)pyrrolidine-2-carboxamide is sourced from PubChem (CID 7049387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).