(2R)-1-[(2S,3S)-1-(2-methylsulfanylacetyl)-3-(prop-2-enylcarbamoylamino)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide

C17H27N5O4S — CID 11865810

IUPAC(2R)-1-[(2S,3S)-1-(2-methylsulfanylacetyl)-3-(prop-2-enylcarbamoylamino)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide
SMILESC=CCNC(=O)N[C@H]1CCN(C(=O)CSC)[C@@H]1C(=O)N1CCC[C@@H]1C(N)=O
InChIInChI=1S/C17H27N5O4S/c1-3-7-19-17(26)20-11-6-9-22(13(23)10-27-2)14(11)16(25)21-8-4-5-12(21)15(18)24/h3,11-12,14H,1,4-10H2,2H3,(H2,18,24)(H2,19,20,26)/t11-,12+,14-/m0/s1
InChIKeyHAUKEAXGIYQLIA-SCRDCRAPSA-N
MW397.50 g/mol
LogP-0.72
Rot. Bonds7

About (2R)-1-[(2S,3S)-1-(2-methylsulfanylacetyl)-3-(prop-2-enylcarbamoylamino)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide

(2R)-1-[(2S,3S)-1-(2-methylsulfanylacetyl)-3-(prop-2-enylcarbamoylamino)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide (PubChem CID 11865810) has the molecular formula C17H27N5O4S and a molecular weight of 397.50 g/mol. Its IUPAC name is (2R)-1-[(2S,3S)-1-(2-methylsulfanylacetyl)-3-(prop-2-enylcarbamoylamino)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2R)-1-[(2S,3S)-1-(2-methylsulfanylacetyl)-3-(prop-2-enylcarbamoylamino)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide
PubChem CID11865810
Molecular FormulaC17H27N5O4S
Molecular Weight397.50 g/mol
Exact Mass397.18
IUPAC Name(2R)-1-[(2S,3S)-1-(2-methylsulfanylacetyl)-3-(prop-2-enylcarbamoylamino)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide
SMILESC=CCNC(=O)N[C@H]1CCN(C(=O)CSC)[C@@H]1C(=O)N1CCC[C@@H]1C(N)=O
InChIInChI=1S/C17H27N5O4S/c1-3-7-19-17(26)20-11-6-9-22(13(23)10-27-2)14(11)16(25)21-8-4-5-12(21)15(18)24/h3,11-12,14H,1,4-10H2,2H3,(H2,18,24)(H2,19,20,26)/t11-,12+,14-/m0/s1
InChIKeyHAUKEAXGIYQLIA-SCRDCRAPSA-N
XLogP-0.72
TPSA124.84 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.50
LogP ≤ 5-0.72
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

(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,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
(2S,4S)-N-(2-amino-2-oxoethyl)-N-methyl-1-(2-methylsulfanylacetyl)-4-(prop-2-enylcarbamoylamino)pyrrolidine-2-carboxamide
CID 7049387
N-[(2S)-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]-3H-1,2-thiazole-2-carboxamide
CID 22885078
1-[1-(2-Methylsulfanylacetyl)-3-(propan-2-ylcarbamoylamino)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide
CID 3452916
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-(propan-2-ylcarbamoylamino)pyrrolidine-2-carboxamide
CID 3680716
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
N-(2-amino-2-oxoethyl)-N-methyl-1-(2-methylsulfanylacetyl)-3-(propan-2-ylcarbamoylamino)pyrrolidine-2-carboxamide
CID 3785458

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[(2S,3S)-1-(2-methylsulfanylacetyl)-3-(prop-2-enylcarbamoylamino)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2R)-1-[(2S,3S)-1-(2-methylsulfanylacetyl)-3-(prop-2-enylcarbamoylamino)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide (CID 11865810) is (2R)-1-[(2S,3S)-1-(2-methylsulfanylacetyl)-3-(prop-2-enylcarbamoylamino)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2R)-1-[(2S,3S)-1-(2-methylsulfanylacetyl)-3-(prop-2-enylcarbamoylamino)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2R)-1-[(2S,3S)-1-(2-methylsulfanylacetyl)-3-(prop-2-enylcarbamoylamino)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide is C=CCNC(=O)N[C@H]1CCN(C(=O)CSC)[C@@H]1C(=O)N1CCC[C@@H]1C(N)=O.
What is the InChIKey of (2R)-1-[(2S,3S)-1-(2-methylsulfanylacetyl)-3-(prop-2-enylcarbamoylamino)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide?
The InChIKey is HAUKEAXGIYQLIA-SCRDCRAPSA-N. The full InChI is InChI=1S/C17H27N5O4S/c1-3-7-19-17(26)20-11-6-9-22(13(23)10-27-2)14(11)16(25)21-8-4-5-12(21)15(18)24/h3,11-12,14H,1,4-10H2,2H3,(H2,18,24)(H2,19,20,26)/t11-,12+,14-/m0/s1.
What are the key properties of (2R)-1-[(2S,3S)-1-(2-methylsulfanylacetyl)-3-(prop-2-enylcarbamoylamino)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide?
(2R)-1-[(2S,3S)-1-(2-methylsulfanylacetyl)-3-(prop-2-enylcarbamoylamino)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide has a molecular weight of 397.50 g/mol, XLogP of -0.72, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[(2S,3S)-1-(2-methylsulfanylacetyl)-3-(prop-2-enylcarbamoylamino)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 11865810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).