(2R)-1-[(2S,3S)-3-(cyclohexylcarbamoylamino)-1-(2-methylsulfanylacetyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide

C20H33N5O4S — CID 11865812

IUPAC(2R)-1-[(2S,3S)-3-(cyclohexylcarbamoylamino)-1-(2-methylsulfanylacetyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide
SMILESCSCC(=O)N1CC[C@H](NC(=O)NC2CCCCC2)[C@H]1C(=O)N1CCC[C@@H]1C(N)=O
InChIInChI=1S/C20H33N5O4S/c1-30-12-16(26)25-11-9-14(23-20(29)22-13-6-3-2-4-7-13)17(25)19(28)24-10-5-8-15(24)18(21)27/h13-15,17H,2-12H2,1H3,(H2,21,27)(H2,22,23,29)/t14-,15+,17-/m0/s1
InChIKeyORKICUQPAAHCKR-UXLLHSPISA-N
MW439.58 g/mol
LogP0.43
Rot. Bonds6

About (2R)-1-[(2S,3S)-3-(cyclohexylcarbamoylamino)-1-(2-methylsulfanylacetyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide

(2R)-1-[(2S,3S)-3-(cyclohexylcarbamoylamino)-1-(2-methylsulfanylacetyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide (PubChem CID 11865812) has the molecular formula C20H33N5O4S and a molecular weight of 439.58 g/mol. Its IUPAC name is (2R)-1-[(2S,3S)-3-(cyclohexylcarbamoylamino)-1-(2-methylsulfanylacetyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2R)-1-[(2S,3S)-3-(cyclohexylcarbamoylamino)-1-(2-methylsulfanylacetyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide
PubChem CID11865812
Molecular FormulaC20H33N5O4S
Molecular Weight439.58 g/mol
Exact Mass439.23
IUPAC Name(2R)-1-[(2S,3S)-3-(cyclohexylcarbamoylamino)-1-(2-methylsulfanylacetyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide
SMILESCSCC(=O)N1CC[C@H](NC(=O)NC2CCCCC2)[C@H]1C(=O)N1CCC[C@@H]1C(N)=O
InChIInChI=1S/C20H33N5O4S/c1-30-12-16(26)25-11-9-14(23-20(29)22-13-6-3-2-4-7-13)17(25)19(28)24-10-5-8-15(24)18(21)27/h13-15,17H,2-12H2,1H3,(H2,21,27)(H2,22,23,29)/t14-,15+,17-/m0/s1
InChIKeyORKICUQPAAHCKR-UXLLHSPISA-N
XLogP0.43
TPSA124.84 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.58
LogP ≤ 50.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (2R)-1-[(2S,3S)-3-(cyclohexylcarbamoylamino)-1-(2-methylsulfanylacetyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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)-1-(2-methylsulfanylacetyl)-3-(prop-2-enylcarbamoylamino)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide
CID 11865810
(2S,3S)-N-(2-amino-2-oxoethyl)-N-methyl-1-(2-methylsulfanylacetyl)-3-(propan-2-ylcarbamoylamino)pyrrolidine-2-carboxamide
CID 11865816
(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
N-cyclohexyl-4-[(3S,5S)-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]piperazine-1-carboxamide;dihydrochloride
CID 67507050
N-cyclohexyl-4-[(3S,5S)-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]piperazine-1-carboxamide
CID 67507051
N-[1-amino-5-[(2-methylsulfanylacetyl)amino]-1-oxopentan-2-yl]-3-(cyclohexylcarbamoylamino)-1-(2-methylsulfanylacetyl)pyrrolidine-2-carboxamide
CID 3297208
N-(2-amino-2-oxoethyl)-N-methyl-1-(2-methylsulfanylacetyl)-4-(propan-2-ylcarbamoylamino)pyrrolidine-2-carboxamide
CID 3346509
1-[1-(2-Methylsulfanylacetyl)-3-(propan-2-ylcarbamoylamino)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide
CID 3452916
N-[1-amino-5-[(2-methylsulfanylacetyl)amino]-1-oxopentan-2-yl]-1-(2-methylsulfanylacetyl)-3-(propan-2-ylcarbamoylamino)pyrrolidine-2-carboxamide
CID 3680716

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[(2S,3S)-3-(cyclohexylcarbamoylamino)-1-(2-methylsulfanylacetyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2R)-1-[(2S,3S)-3-(cyclohexylcarbamoylamino)-1-(2-methylsulfanylacetyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide (CID 11865812) is (2R)-1-[(2S,3S)-3-(cyclohexylcarbamoylamino)-1-(2-methylsulfanylacetyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2R)-1-[(2S,3S)-3-(cyclohexylcarbamoylamino)-1-(2-methylsulfanylacetyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2R)-1-[(2S,3S)-3-(cyclohexylcarbamoylamino)-1-(2-methylsulfanylacetyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide is CSCC(=O)N1CC[C@H](NC(=O)NC2CCCCC2)[C@H]1C(=O)N1CCC[C@@H]1C(N)=O.
What is the InChIKey of (2R)-1-[(2S,3S)-3-(cyclohexylcarbamoylamino)-1-(2-methylsulfanylacetyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide?
The InChIKey is ORKICUQPAAHCKR-UXLLHSPISA-N. The full InChI is InChI=1S/C20H33N5O4S/c1-30-12-16(26)25-11-9-14(23-20(29)22-13-6-3-2-4-7-13)17(25)19(28)24-10-5-8-15(24)18(21)27/h13-15,17H,2-12H2,1H3,(H2,21,27)(H2,22,23,29)/t14-,15+,17-/m0/s1.
What are the key properties of (2R)-1-[(2S,3S)-3-(cyclohexylcarbamoylamino)-1-(2-methylsulfanylacetyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide?
(2R)-1-[(2S,3S)-3-(cyclohexylcarbamoylamino)-1-(2-methylsulfanylacetyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide has a molecular weight of 439.58 g/mol, XLogP of 0.43, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[(2S,3S)-3-(cyclohexylcarbamoylamino)-1-(2-methylsulfanylacetyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 11865812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).