(2S,4S)-N-[(2S)-1-amino-4-methylsulfonyl-1-oxobutan-2-yl]-1-(2-methylsulfanylacetyl)-4-(propan-2-ylcarbamoylamino)pyrrolidine-2-carboxamide

C17H31N5O6S2 — CID 7127927

IUPAC(2S,4S)-N-[(2S)-1-amino-4-methylsulfonyl-1-oxobutan-2-yl]-1-(2-methylsulfanylacetyl)-4-(propan-2-ylcarbamoylamino)pyrrolidine-2-carboxamide
SMILESCSCC(=O)N1C[C@@H](NC(=O)NC(C)C)C[C@H]1C(=O)N[C@@H](CCS(C)(=O)=O)C(N)=O
InChIInChI=1S/C17H31N5O6S2/c1-10(2)19-17(26)20-11-7-13(22(8-11)14(23)9-29-3)16(25)21-12(15(18)24)5-6-30(4,27)28/h10-13H,5-9H2,1-4H3,(H2,18,24)(H,21,25)(H2,19,20,26)/t11-,12-,13-/m0/s1
InChIKeyCKLQGLLEHUIIMI-AVGNSLFASA-N
MW465.60 g/mol
LogP-1.57
Rot. Bonds10

About (2S,4S)-N-[(2S)-1-amino-4-methylsulfonyl-1-oxobutan-2-yl]-1-(2-methylsulfanylacetyl)-4-(propan-2-ylcarbamoylamino)pyrrolidine-2-carboxamide

(2S,4S)-N-[(2S)-1-amino-4-methylsulfonyl-1-oxobutan-2-yl]-1-(2-methylsulfanylacetyl)-4-(propan-2-ylcarbamoylamino)pyrrolidine-2-carboxamide (PubChem CID 7127927) has the molecular formula C17H31N5O6S2 and a molecular weight of 465.60 g/mol. Its IUPAC name is (2S,4S)-N-[(2S)-1-amino-4-methylsulfonyl-1-oxobutan-2-yl]-1-(2-methylsulfanylacetyl)-4-(propan-2-ylcarbamoylamino)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4S)-N-[(2S)-1-amino-4-methylsulfonyl-1-oxobutan-2-yl]-1-(2-methylsulfanylacetyl)-4-(propan-2-ylcarbamoylamino)pyrrolidine-2-carboxamide
PubChem CID7127927
Molecular FormulaC17H31N5O6S2
Molecular Weight465.60 g/mol
Exact Mass465.17
IUPAC Name(2S,4S)-N-[(2S)-1-amino-4-methylsulfonyl-1-oxobutan-2-yl]-1-(2-methylsulfanylacetyl)-4-(propan-2-ylcarbamoylamino)pyrrolidine-2-carboxamide
SMILESCSCC(=O)N1C[C@@H](NC(=O)NC(C)C)C[C@H]1C(=O)N[C@@H](CCS(C)(=O)=O)C(N)=O
InChIInChI=1S/C17H31N5O6S2/c1-10(2)19-17(26)20-11-7-13(22(8-11)14(23)9-29-3)16(25)21-12(15(18)24)5-6-30(4,27)28/h10-13H,5-9H2,1-4H3,(H2,18,24)(H,21,25)(H2,19,20,26)/t11-,12-,13-/m0/s1
InChIKeyCKLQGLLEHUIIMI-AVGNSLFASA-N
XLogP-1.57
TPSA167.77 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.60
LogP ≤ 5-1.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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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
(2S,3S)-N-[(2S)-1-amino-5-[(2-methylsulfanylacetyl)amino]-1-oxopentan-2-yl]-3-(cyclohexylcarbamoylamino)-1-(2-methylsulfanylacetyl)pyrrolidine-2-carboxamide
CID 7128069
(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,4R)-4-amino-N,N-diethyl-1-[(methylsulfonyl)acetyl]pyrrolidine-2-carboxamide
CID 56709986
N-[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-methylsulfonyl-1-oxopropan-2-yl]-4-methyl-2-oxopyrrolidine-1-carboxamide
CID 57299526
S-[(3S,5S)-5-[2-(dimethylsulfamoyl)ethylcarbamoyl]-1-methylpyrrolidin-3-yl] ethanethioate
CID 59904850
N-(3-methylsulfonylpropyl)pyrrolidine-2-carboxamide
CID 61037733
N-[1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-methylsulfonyl-1-oxopropan-2-yl]-4-methyl-2-oxopyrrolidine-1-carboxamide
CID 70042307
4-(Butylsulfonylamino)pyrrolidine-1,2-dicarboxamide
CID 141098602

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-N-[(2S)-1-amino-4-methylsulfonyl-1-oxobutan-2-yl]-1-(2-methylsulfanylacetyl)-4-(propan-2-ylcarbamoylamino)pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4S)-N-[(2S)-1-amino-4-methylsulfonyl-1-oxobutan-2-yl]-1-(2-methylsulfanylacetyl)-4-(propan-2-ylcarbamoylamino)pyrrolidine-2-carboxamide (CID 7127927) is (2S,4S)-N-[(2S)-1-amino-4-methylsulfonyl-1-oxobutan-2-yl]-1-(2-methylsulfanylacetyl)-4-(propan-2-ylcarbamoylamino)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4S)-N-[(2S)-1-amino-4-methylsulfonyl-1-oxobutan-2-yl]-1-(2-methylsulfanylacetyl)-4-(propan-2-ylcarbamoylamino)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4S)-N-[(2S)-1-amino-4-methylsulfonyl-1-oxobutan-2-yl]-1-(2-methylsulfanylacetyl)-4-(propan-2-ylcarbamoylamino)pyrrolidine-2-carboxamide is CSCC(=O)N1C[C@@H](NC(=O)NC(C)C)C[C@H]1C(=O)N[C@@H](CCS(C)(=O)=O)C(N)=O.
What is the InChIKey of (2S,4S)-N-[(2S)-1-amino-4-methylsulfonyl-1-oxobutan-2-yl]-1-(2-methylsulfanylacetyl)-4-(propan-2-ylcarbamoylamino)pyrrolidine-2-carboxamide?
The InChIKey is CKLQGLLEHUIIMI-AVGNSLFASA-N. The full InChI is InChI=1S/C17H31N5O6S2/c1-10(2)19-17(26)20-11-7-13(22(8-11)14(23)9-29-3)16(25)21-12(15(18)24)5-6-30(4,27)28/h10-13H,5-9H2,1-4H3,(H2,18,24)(H,21,25)(H2,19,20,26)/t11-,12-,13-/m0/s1.
What are the key properties of (2S,4S)-N-[(2S)-1-amino-4-methylsulfonyl-1-oxobutan-2-yl]-1-(2-methylsulfanylacetyl)-4-(propan-2-ylcarbamoylamino)pyrrolidine-2-carboxamide?
(2S,4S)-N-[(2S)-1-amino-4-methylsulfonyl-1-oxobutan-2-yl]-1-(2-methylsulfanylacetyl)-4-(propan-2-ylcarbamoylamino)pyrrolidine-2-carboxamide has a molecular weight of 465.60 g/mol, XLogP of -1.57, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-N-[(2S)-1-amino-4-methylsulfonyl-1-oxobutan-2-yl]-1-(2-methylsulfanylacetyl)-4-(propan-2-ylcarbamoylamino)pyrrolidine-2-carboxamide is sourced from PubChem (CID 7127927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).