1-[1-(2-methylsulfanylacetyl)-3-(propan-2-ylcarbamoylamino)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide

C17H29N5O4S — CID 3452916

IUPAC1-[1-(2-methylsulfanylacetyl)-3-(propan-2-ylcarbamoylamino)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide
SMILESCSCC(=O)N1CCC(NC(=O)NC(C)C)C1C(=O)N1CCCC1C(N)=O
InChIInChI=1S/C17H29N5O4S/c1-10(2)19-17(26)20-11-6-8-22(13(23)9-27-3)14(11)16(25)21-7-4-5-12(21)15(18)24/h10-12,14H,4-9H2,1-3H3,(H2,18,24)(H2,19,20,26)
InChIKeyUFDDTVJIQVJLKQ-UHFFFAOYSA-N
MW399.52 g/mol
LogP-0.50
Rot. Bonds6

About 1-[1-(2-methylsulfanylacetyl)-3-(propan-2-ylcarbamoylamino)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide

1-[1-(2-methylsulfanylacetyl)-3-(propan-2-ylcarbamoylamino)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide (PubChem CID 3452916) has the molecular formula C17H29N5O4S and a molecular weight of 399.52 g/mol. Its IUPAC name is 1-[1-(2-methylsulfanylacetyl)-3-(propan-2-ylcarbamoylamino)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-[1-(2-methylsulfanylacetyl)-3-(propan-2-ylcarbamoylamino)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide
PubChem CID3452916
Molecular FormulaC17H29N5O4S
Molecular Weight399.52 g/mol
Exact Mass399.19
IUPAC Name1-[1-(2-methylsulfanylacetyl)-3-(propan-2-ylcarbamoylamino)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide
SMILESCSCC(=O)N1CCC(NC(=O)NC(C)C)C1C(=O)N1CCCC1C(N)=O
InChIInChI=1S/C17H29N5O4S/c1-10(2)19-17(26)20-11-6-8-22(13(23)9-27-3)14(11)16(25)21-7-4-5-12(21)15(18)24/h10-12,14H,4-9H2,1-3H3,(H2,18,24)(H2,19,20,26)
InChIKeyUFDDTVJIQVJLKQ-UHFFFAOYSA-N
XLogP-0.50
TPSA124.84 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.52
LogP ≤ 5-0.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 1-[1-(2-methylsulfanylacetyl)-3-(propan-2-ylcarbamoylamino)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide with MolForge

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Related Compounds

(4S)-3-[(2S)-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]pentanoyl]-1,3-thiazolidine-4-carboxamide
CID 13312535
H-D-Pyr-D-Met-D-Pro-NH2
CID 44377070
(3S,10S,13S,16R)-N-(3-methylsulfanylpropyl)-2,8,12,15-tetraoxo-13-propan-2-yl-1,7,11,14-tetrazatricyclo[14.3.0.03,7]nonadecane-10-carboxamide
CID 137635961
(3S,10S,13S,16R)-N-[3-(2-aminoethylsulfanyl)propyl]-2,8,12,15-tetraoxo-13-propan-2-yl-1,7,11,14-tetrazatricyclo[14.3.0.03,7]nonadecane-10-carboxamide
CID 137636462
(3S,10R,13S,16R)-N-[3-(2-aminoethylsulfanyl)propyl]-2,8,12,15-tetraoxo-13-propan-2-yl-1,7,11,14-tetrazatricyclo[14.3.0.03,7]nonadecane-10-carboxamide
CID 137638173
(3R,10R,13S,16S)-N-(3-methylsulfanylpropyl)-2,8,12,15-tetraoxo-13-propan-2-yl-1,7,11,14-tetrazatricyclo[14.3.0.03,7]nonadecane-10-carboxamide
CID 137639366
(3R,10S,13S,16S)-N-(3-methylsulfanylpropyl)-2,8,12,15-tetraoxo-13-propan-2-yl-1,7,11,14-tetrazatricyclo[14.3.0.03,7]nonadecane-10-carboxamide
CID 137642726
(3S,10R,13S,16R)-N-(3-methylsulfanylpropyl)-2,8,12,15-tetraoxo-13-propan-2-yl-1,7,11,14-tetrazatricyclo[14.3.0.03,7]nonadecane-10-carboxamide
CID 137655198
H-Pro-Orn(CH(NH2)2)(CH(NH2)2)-Orn(CH(NH2)2)(CH(NH2)2)-Pro-Val-Ile-Met-Orn(CH(NH2)2)(CH(NH2)2)-NH2
CID 78225832
(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

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2-methylsulfanylacetyl)-3-(propan-2-ylcarbamoylamino)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide?
The IUPAC name of 1-[1-(2-methylsulfanylacetyl)-3-(propan-2-ylcarbamoylamino)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide (CID 3452916) is 1-[1-(2-methylsulfanylacetyl)-3-(propan-2-ylcarbamoylamino)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for 1-[1-(2-methylsulfanylacetyl)-3-(propan-2-ylcarbamoylamino)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide?
The canonical SMILES for 1-[1-(2-methylsulfanylacetyl)-3-(propan-2-ylcarbamoylamino)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide is CSCC(=O)N1CCC(NC(=O)NC(C)C)C1C(=O)N1CCCC1C(N)=O.
What is the InChIKey of 1-[1-(2-methylsulfanylacetyl)-3-(propan-2-ylcarbamoylamino)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide?
The InChIKey is UFDDTVJIQVJLKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N5O4S/c1-10(2)19-17(26)20-11-6-8-22(13(23)9-27-3)14(11)16(25)21-7-4-5-12(21)15(18)24/h10-12,14H,4-9H2,1-3H3,(H2,18,24)(H2,19,20,26).
What are the key properties of 1-[1-(2-methylsulfanylacetyl)-3-(propan-2-ylcarbamoylamino)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide?
1-[1-(2-methylsulfanylacetyl)-3-(propan-2-ylcarbamoylamino)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide has a molecular weight of 399.52 g/mol, XLogP of -0.50, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2-methylsulfanylacetyl)-3-(propan-2-ylcarbamoylamino)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 3452916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).