1-(2-acetamido-4-methylsulfonylbutanoyl)-4-(cyclohexylcarbamoylamino)pyrrolidine-2-carboxamide

C19H33N5O6S — CID 5172683

IUPAC1-(2-acetamido-4-methylsulfonylbutanoyl)-4-(cyclohexylcarbamoylamino)pyrrolidine-2-carboxamide
SMILESCC(=O)NC(CCS(C)(=O)=O)C(=O)N1CC(NC(=O)NC2CCCCC2)CC1C(N)=O
InChIInChI=1S/C19H33N5O6S/c1-12(25)21-15(8-9-31(2,29)30)18(27)24-11-14(10-16(24)17(20)26)23-19(28)22-13-6-4-3-5-7-13/h13-16H,3-11H2,1-2H3,(H2,20,26)(H,21,25)(H2,22,23,28)
InChIKeySSXVQIKVUYXVGW-UHFFFAOYSA-N
MW459.57 g/mol
LogP-0.99
Rot. Bonds8

About 1-(2-acetamido-4-methylsulfonylbutanoyl)-4-(cyclohexylcarbamoylamino)pyrrolidine-2-carboxamide

1-(2-acetamido-4-methylsulfonylbutanoyl)-4-(cyclohexylcarbamoylamino)pyrrolidine-2-carboxamide (PubChem CID 5172683) has the molecular formula C19H33N5O6S and a molecular weight of 459.57 g/mol. Its IUPAC name is 1-(2-acetamido-4-methylsulfonylbutanoyl)-4-(cyclohexylcarbamoylamino)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-(2-acetamido-4-methylsulfonylbutanoyl)-4-(cyclohexylcarbamoylamino)pyrrolidine-2-carboxamide
PubChem CID5172683
Molecular FormulaC19H33N5O6S
Molecular Weight459.57 g/mol
Exact Mass459.22
IUPAC Name1-(2-acetamido-4-methylsulfonylbutanoyl)-4-(cyclohexylcarbamoylamino)pyrrolidine-2-carboxamide
SMILESCC(=O)NC(CCS(C)(=O)=O)C(=O)N1CC(NC(=O)NC2CCCCC2)CC1C(N)=O
InChIInChI=1S/C19H33N5O6S/c1-12(25)21-15(8-9-31(2,29)30)18(27)24-11-14(10-16(24)17(20)26)23-19(28)22-13-6-4-3-5-7-13/h13-16H,3-11H2,1-2H3,(H2,20,26)(H,21,25)(H2,22,23,28)
InChIKeySSXVQIKVUYXVGW-UHFFFAOYSA-N
XLogP-0.99
TPSA167.77 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.57
LogP ≤ 5-0.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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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
1-[(2S)-3,3-dimethyl-2-[[1-(methylsulfonylmethyl)cyclohexyl]carbamoylamino]butanoyl]-N-[1,2-dioxo-1-(propylamino)hexan-3-yl]pyrrolidine-2-carboxamide
CID 68201837
(2S)-N-[3-(cyclopropylamino)-2,3-dioxopropyl]-1-[(2S)-3-methyl-2-[[1-(methylsulfonylmethyl)cyclohexyl]carbamoylamino]butanoyl]pyrrolidine-2-carboxamide
CID 71057810
(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
1-[3-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-2-oxopropyl]-N-[3-(cyclopropylamino)-2,3-dioxopropyl]pyrrolidine-2-carboxamide
CID 126634067
(2S)-1-[2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]acetyl]-N-[3-(cyclopropylamino)-2,3-dioxopropyl]pyrrolidine-2-carboxamide
CID 126634353

Frequently Asked Questions

What is the IUPAC name of 1-(2-acetamido-4-methylsulfonylbutanoyl)-4-(cyclohexylcarbamoylamino)pyrrolidine-2-carboxamide?
The IUPAC name of 1-(2-acetamido-4-methylsulfonylbutanoyl)-4-(cyclohexylcarbamoylamino)pyrrolidine-2-carboxamide (CID 5172683) is 1-(2-acetamido-4-methylsulfonylbutanoyl)-4-(cyclohexylcarbamoylamino)pyrrolidine-2-carboxamide.
What is the SMILES notation for 1-(2-acetamido-4-methylsulfonylbutanoyl)-4-(cyclohexylcarbamoylamino)pyrrolidine-2-carboxamide?
The canonical SMILES for 1-(2-acetamido-4-methylsulfonylbutanoyl)-4-(cyclohexylcarbamoylamino)pyrrolidine-2-carboxamide is CC(=O)NC(CCS(C)(=O)=O)C(=O)N1CC(NC(=O)NC2CCCCC2)CC1C(N)=O.
What is the InChIKey of 1-(2-acetamido-4-methylsulfonylbutanoyl)-4-(cyclohexylcarbamoylamino)pyrrolidine-2-carboxamide?
The InChIKey is SSXVQIKVUYXVGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H33N5O6S/c1-12(25)21-15(8-9-31(2,29)30)18(27)24-11-14(10-16(24)17(20)26)23-19(28)22-13-6-4-3-5-7-13/h13-16H,3-11H2,1-2H3,(H2,20,26)(H,21,25)(H2,22,23,28).
What are the key properties of 1-(2-acetamido-4-methylsulfonylbutanoyl)-4-(cyclohexylcarbamoylamino)pyrrolidine-2-carboxamide?
1-(2-acetamido-4-methylsulfonylbutanoyl)-4-(cyclohexylcarbamoylamino)pyrrolidine-2-carboxamide has a molecular weight of 459.57 g/mol, XLogP of -0.99, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-acetamido-4-methylsulfonylbutanoyl)-4-(cyclohexylcarbamoylamino)pyrrolidine-2-carboxamide is sourced from PubChem (CID 5172683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).