(2S,4S)-N-[(2S)-1-amino-4-methylsulfonyl-1-oxobutan-2-yl]-1-(2-methylsulfanylacetyl)-4-[(3-methylsulfanylphenyl)carbamoylamino]pyrrolidine-2-carboxamide

C21H31N5O6S3 — CID 11882014

IUPAC(2S,4S)-N-[(2S)-1-amino-4-methylsulfonyl-1-oxobutan-2-yl]-1-(2-methylsulfanylacetyl)-4-[(3-methylsulfanylphenyl)carbamoylamino]pyrrolidine-2-carboxamide
SMILESCSCC(=O)N1C[C@@H](NC(=O)Nc2cccc(SC)c2)C[C@H]1C(=O)N[C@@H](CCS(C)(=O)=O)C(N)=O
InChIInChI=1S/C21H31N5O6S3/c1-33-12-18(27)26-11-14(24-21(30)23-13-5-4-6-15(9-13)34-2)10-17(26)20(29)25-16(19(22)28)7-8-35(3,31)32/h4-6,9,14,16-17H,7-8,10-12H2,1-3H3,(H2,22,28)(H,25,29)(H2,23,24,30)/t14-,16-,17-/m0/s1
InChIKeyIRCHSPWCDMZXJL-XIRDDKMYSA-N
MW545.71 g/mol
LogP0.27
Rot. Bonds11

About (2S,4S)-N-[(2S)-1-amino-4-methylsulfonyl-1-oxobutan-2-yl]-1-(2-methylsulfanylacetyl)-4-[(3-methylsulfanylphenyl)carbamoylamino]pyrrolidine-2-carboxamide

(2S,4S)-N-[(2S)-1-amino-4-methylsulfonyl-1-oxobutan-2-yl]-1-(2-methylsulfanylacetyl)-4-[(3-methylsulfanylphenyl)carbamoylamino]pyrrolidine-2-carboxamide (PubChem CID 11882014) has the molecular formula C21H31N5O6S3 and a molecular weight of 545.71 g/mol. Its IUPAC name is (2S,4S)-N-[(2S)-1-amino-4-methylsulfonyl-1-oxobutan-2-yl]-1-(2-methylsulfanylacetyl)-4-[(3-methylsulfanylphenyl)carbamoylamino]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4S)-N-[(2S)-1-amino-4-methylsulfonyl-1-oxobutan-2-yl]-1-(2-methylsulfanylacetyl)-4-[(3-methylsulfanylphenyl)carbamoylamino]pyrrolidine-2-carboxamide
PubChem CID11882014
Molecular FormulaC21H31N5O6S3
Molecular Weight545.71 g/mol
Exact Mass545.14
IUPAC Name(2S,4S)-N-[(2S)-1-amino-4-methylsulfonyl-1-oxobutan-2-yl]-1-(2-methylsulfanylacetyl)-4-[(3-methylsulfanylphenyl)carbamoylamino]pyrrolidine-2-carboxamide
SMILESCSCC(=O)N1C[C@@H](NC(=O)Nc2cccc(SC)c2)C[C@H]1C(=O)N[C@@H](CCS(C)(=O)=O)C(N)=O
InChIInChI=1S/C21H31N5O6S3/c1-33-12-18(27)26-11-14(24-21(30)23-13-5-4-6-15(9-13)34-2)10-17(26)20(29)25-16(19(22)28)7-8-35(3,31)32/h4-6,9,14,16-17H,7-8,10-12H2,1-3H3,(H2,22,28)(H,25,29)(H2,23,24,30)/t14-,16-,17-/m0/s1
InChIKeyIRCHSPWCDMZXJL-XIRDDKMYSA-N
XLogP0.27
TPSA167.77 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.71
LogP ≤ 50.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Related Compounds

N-(1-amino-4-methylsulfonyl-1-oxobutan-2-yl)-1-(2-methylsulfanylacetyl)-4-[(3-methylsulfanylphenyl)carbamoylamino]pyrrolidine-2-carboxamide
CID 3837448
N-(1-amino-4-methylsulfonyl-1-oxobutan-2-yl)-1-(2-methylsulfanylacetyl)-4-(propan-2-ylcarbamoylamino)pyrrolidine-2-carboxamide
CID 3870751
N-(1-amino-1-oxo-3-phenylpropan-2-yl)-1-(3,3-dimethylbutanoyl)-4-[(3-methylsulfanylphenyl)carbamoylamino]pyrrolidine-2-carboxamide
CID 3771544
N-(1-amino-1-oxo-3-phenylpropan-2-yl)-1-(1-methylpyrrole-2-carbonyl)-4-[(3-methylsulfanylphenyl)carbamoylamino]pyrrolidine-2-carboxamide
CID 3788366
(2S,4S)-N-[(2R)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-1-(3-methylbut-2-enoyl)-4-[(3-methylsulfanylphenyl)carbamoylamino]pyrrolidine-2-carboxamide
CID 11882031
N-[1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-1-(3-methylbut-2-enoyl)-4-[(3-methylsulfanylphenyl)carbamoylamino]pyrrolidine-2-carboxamide
CID 3829234
methyl (2R)-1-[(2S,4S)-1-(2-methylsulfanylacetyl)-4-[(3-methylsulfanylphenyl)carbamoylamino]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate
CID 7127923
(2S,3S)-N-[(2S)-1-amino-5-[(2-methylsulfanylacetyl)amino]-1-oxopentan-2-yl]-1-(2-methylsulfanylacetyl)-3-[(3-methylsulfanylphenyl)carbamoylamino]pyrrolidine-2-carboxamide
CID 7128073
N-(1-amino-3-methyl-1-oxobutan-2-yl)-4-[(4-methoxyphenyl)carbamoylamino]-1-(2-methylsulfanylacetyl)pyrrolidine-2-carboxamide
CID 3679086
(4S)-5-amino-4-[[(2S,4S)-4-(cyclohexylcarbamoylamino)-1-(2-methylsulfanylacetyl)pyrrolidine-2-carbonyl]amino]-5-oxopentanoate
CID 11882021
N-(1-amino-1-oxo-3-phenylpropan-2-yl)-1-(2-methylsulfanylacetyl)-4-(prop-2-enylcarbamoylamino)pyrrolidine-2-carboxamide
CID 5005413
methyl (2R)-2-[[(2S,4S)-4-[(2,4-difluorophenyl)carbamoylamino]-1-(2-methylsulfanylacetyl)pyrrolidine-2-carbonyl]amino]-3-methylbutanoate
CID 7049404

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-[(3-methylsulfanylphenyl)carbamoylamino]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4S)-N-[(2S)-1-amino-4-methylsulfonyl-1-oxobutan-2-yl]-1-(2-methylsulfanylacetyl)-4-[(3-methylsulfanylphenyl)carbamoylamino]pyrrolidine-2-carboxamide (CID 11882014) is (2S,4S)-N-[(2S)-1-amino-4-methylsulfonyl-1-oxobutan-2-yl]-1-(2-methylsulfanylacetyl)-4-[(3-methylsulfanylphenyl)carbamoylamino]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-[(3-methylsulfanylphenyl)carbamoylamino]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4S)-N-[(2S)-1-amino-4-methylsulfonyl-1-oxobutan-2-yl]-1-(2-methylsulfanylacetyl)-4-[(3-methylsulfanylphenyl)carbamoylamino]pyrrolidine-2-carboxamide is CSCC(=O)N1C[C@@H](NC(=O)Nc2cccc(SC)c2)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-[(3-methylsulfanylphenyl)carbamoylamino]pyrrolidine-2-carboxamide?
The InChIKey is IRCHSPWCDMZXJL-XIRDDKMYSA-N. The full InChI is InChI=1S/C21H31N5O6S3/c1-33-12-18(27)26-11-14(24-21(30)23-13-5-4-6-15(9-13)34-2)10-17(26)20(29)25-16(19(22)28)7-8-35(3,31)32/h4-6,9,14,16-17H,7-8,10-12H2,1-3H3,(H2,22,28)(H,25,29)(H2,23,24,30)/t14-,16-,17-/m0/s1.
What are the key properties of (2S,4S)-N-[(2S)-1-amino-4-methylsulfonyl-1-oxobutan-2-yl]-1-(2-methylsulfanylacetyl)-4-[(3-methylsulfanylphenyl)carbamoylamino]pyrrolidine-2-carboxamide?
(2S,4S)-N-[(2S)-1-amino-4-methylsulfonyl-1-oxobutan-2-yl]-1-(2-methylsulfanylacetyl)-4-[(3-methylsulfanylphenyl)carbamoylamino]pyrrolidine-2-carboxamide has a molecular weight of 545.71 g/mol, XLogP of 0.27, 11 rotatable bonds, 4 hydrogen bond donors, and 8 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-[(3-methylsulfanylphenyl)carbamoylamino]pyrrolidine-2-carboxamide is sourced from PubChem (CID 11882014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).