N-(1-amino-4-methylsulfonyl-1-oxobutan-2-yl)-4-(cyclohexylcarbamoylamino)-1-(2-methylsulfanylacetyl)pyrrolidine-2-carboxamide

C20H35N5O6S2 — CID 3696999

IUPACN-(1-amino-4-methylsulfonyl-1-oxobutan-2-yl)-4-(cyclohexylcarbamoylamino)-1-(2-methylsulfanylacetyl)pyrrolidine-2-carboxamide
SMILESCSCC(=O)N1CC(NC(=O)NC2CCCCC2)CC1C(=O)NC(CCS(C)(=O)=O)C(N)=O
InChIInChI=1S/C20H35N5O6S2/c1-32-12-17(26)25-11-14(23-20(29)22-13-6-4-3-5-7-13)10-16(25)19(28)24-15(18(21)27)8-9-33(2,30)31/h13-16H,3-12H2,1-2H3,(H2,21,27)(H,24,28)(H2,22,23,29)
InChIKeyXEIJNCWGBBDPCC-UHFFFAOYSA-N
MW505.66 g/mol
LogP-0.64
Rot. Bonds10

About N-(1-amino-4-methylsulfonyl-1-oxobutan-2-yl)-4-(cyclohexylcarbamoylamino)-1-(2-methylsulfanylacetyl)pyrrolidine-2-carboxamide

N-(1-amino-4-methylsulfonyl-1-oxobutan-2-yl)-4-(cyclohexylcarbamoylamino)-1-(2-methylsulfanylacetyl)pyrrolidine-2-carboxamide (PubChem CID 3696999) has the molecular formula C20H35N5O6S2 and a molecular weight of 505.66 g/mol. Its IUPAC name is N-(1-amino-4-methylsulfonyl-1-oxobutan-2-yl)-4-(cyclohexylcarbamoylamino)-1-(2-methylsulfanylacetyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN-(1-amino-4-methylsulfonyl-1-oxobutan-2-yl)-4-(cyclohexylcarbamoylamino)-1-(2-methylsulfanylacetyl)pyrrolidine-2-carboxamide
PubChem CID3696999
Molecular FormulaC20H35N5O6S2
Molecular Weight505.66 g/mol
Exact Mass505.20
IUPAC NameN-(1-amino-4-methylsulfonyl-1-oxobutan-2-yl)-4-(cyclohexylcarbamoylamino)-1-(2-methylsulfanylacetyl)pyrrolidine-2-carboxamide
SMILESCSCC(=O)N1CC(NC(=O)NC2CCCCC2)CC1C(=O)NC(CCS(C)(=O)=O)C(N)=O
InChIInChI=1S/C20H35N5O6S2/c1-32-12-17(26)25-11-14(23-20(29)22-13-6-4-3-5-7-13)10-16(25)19(28)24-15(18(21)27)8-9-33(2,30)31/h13-16H,3-12H2,1-2H3,(H2,21,27)(H,24,28)(H2,22,23,29)
InChIKeyXEIJNCWGBBDPCC-UHFFFAOYSA-N
XLogP-0.64
TPSA167.77 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.66
LogP ≤ 5-0.64
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
(2R)-1-[(2S,3S)-3-(cyclohexylcarbamoylamino)-1-(2-methylsulfanylacetyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide
CID 11865812
(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-(cyclohexylmethyl)-1-[(2S)-3-ethylsulfanyl-2-(methanesulfonamido)-3-methylbutanoyl]pyrrolidine-2-carboxamide
CID 70022634
(2S)-1-[(2S)-3,3-dimethyl-2-[[1-(methylsulfonylmethyl)cyclohexyl]carbamoylamino]butanoyl]-N-[3-(ethylamino)-2,3-dioxopropyl]pyrrolidine-2-carboxamide
CID 71057831
N-cyano-2-(cyclohexylcarbamoylamino)-N-ethyl-3-methylsulfonylpropanamide
CID 87926995
4-(Butylsulfonylamino)pyrrolidine-1,2-dicarboxamide
CID 141098602
(2R,4S)-4-(butylsulfonylamino)pyrrolidine-1,2-dicarboxamide
CID 153804990
N-[1-amino-5-[(2-methylsulfanylacetyl)amino]-1-oxopentan-2-yl]-3-(cyclohexylcarbamoylamino)-1-(2-methylsulfanylacetyl)pyrrolidine-2-carboxamide
CID 3297208

Frequently Asked Questions

What is the IUPAC name of N-(1-amino-4-methylsulfonyl-1-oxobutan-2-yl)-4-(cyclohexylcarbamoylamino)-1-(2-methylsulfanylacetyl)pyrrolidine-2-carboxamide?
The IUPAC name of N-(1-amino-4-methylsulfonyl-1-oxobutan-2-yl)-4-(cyclohexylcarbamoylamino)-1-(2-methylsulfanylacetyl)pyrrolidine-2-carboxamide (CID 3696999) is N-(1-amino-4-methylsulfonyl-1-oxobutan-2-yl)-4-(cyclohexylcarbamoylamino)-1-(2-methylsulfanylacetyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for N-(1-amino-4-methylsulfonyl-1-oxobutan-2-yl)-4-(cyclohexylcarbamoylamino)-1-(2-methylsulfanylacetyl)pyrrolidine-2-carboxamide?
The canonical SMILES for N-(1-amino-4-methylsulfonyl-1-oxobutan-2-yl)-4-(cyclohexylcarbamoylamino)-1-(2-methylsulfanylacetyl)pyrrolidine-2-carboxamide is CSCC(=O)N1CC(NC(=O)NC2CCCCC2)CC1C(=O)NC(CCS(C)(=O)=O)C(N)=O.
What is the InChIKey of N-(1-amino-4-methylsulfonyl-1-oxobutan-2-yl)-4-(cyclohexylcarbamoylamino)-1-(2-methylsulfanylacetyl)pyrrolidine-2-carboxamide?
The InChIKey is XEIJNCWGBBDPCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H35N5O6S2/c1-32-12-17(26)25-11-14(23-20(29)22-13-6-4-3-5-7-13)10-16(25)19(28)24-15(18(21)27)8-9-33(2,30)31/h13-16H,3-12H2,1-2H3,(H2,21,27)(H,24,28)(H2,22,23,29).
What are the key properties of N-(1-amino-4-methylsulfonyl-1-oxobutan-2-yl)-4-(cyclohexylcarbamoylamino)-1-(2-methylsulfanylacetyl)pyrrolidine-2-carboxamide?
N-(1-amino-4-methylsulfonyl-1-oxobutan-2-yl)-4-(cyclohexylcarbamoylamino)-1-(2-methylsulfanylacetyl)pyrrolidine-2-carboxamide has a molecular weight of 505.66 g/mol, XLogP of -0.64, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-amino-4-methylsulfonyl-1-oxobutan-2-yl)-4-(cyclohexylcarbamoylamino)-1-(2-methylsulfanylacetyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 3696999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).