(2S,4S)-N-(2-amino-2-oxoethyl)-4-(cyclohexylcarbamoylamino)-N-methyl-1-(2-methylsulfanylacetyl)pyrrolidine-2-carboxamide

C18H31N5O4S — CID 7049388

IUPAC(2S,4S)-N-(2-amino-2-oxoethyl)-4-(cyclohexylcarbamoylamino)-N-methyl-1-(2-methylsulfanylacetyl)pyrrolidine-2-carboxamide
SMILESCSCC(=O)N1C[C@@H](NC(=O)NC2CCCCC2)C[C@H]1C(=O)N(C)CC(N)=O
InChIInChI=1S/C18H31N5O4S/c1-22(10-15(19)24)17(26)14-8-13(9-23(14)16(25)11-28-2)21-18(27)20-12-6-4-3-5-7-12/h12-14H,3-11H2,1-2H3,(H2,19,24)(H2,20,21,27)/t13-,14-/m0/s1
InChIKeyHLPAGWPESWGRCB-KBPBESRZSA-N
MW413.54 g/mol
LogP-0.11
Rot. Bonds7

About (2S,4S)-N-(2-amino-2-oxoethyl)-4-(cyclohexylcarbamoylamino)-N-methyl-1-(2-methylsulfanylacetyl)pyrrolidine-2-carboxamide

(2S,4S)-N-(2-amino-2-oxoethyl)-4-(cyclohexylcarbamoylamino)-N-methyl-1-(2-methylsulfanylacetyl)pyrrolidine-2-carboxamide (PubChem CID 7049388) has the molecular formula C18H31N5O4S and a molecular weight of 413.54 g/mol. Its IUPAC name is (2S,4S)-N-(2-amino-2-oxoethyl)-4-(cyclohexylcarbamoylamino)-N-methyl-1-(2-methylsulfanylacetyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4S)-N-(2-amino-2-oxoethyl)-4-(cyclohexylcarbamoylamino)-N-methyl-1-(2-methylsulfanylacetyl)pyrrolidine-2-carboxamide
PubChem CID7049388
Molecular FormulaC18H31N5O4S
Molecular Weight413.54 g/mol
Exact Mass413.21
IUPAC Name(2S,4S)-N-(2-amino-2-oxoethyl)-4-(cyclohexylcarbamoylamino)-N-methyl-1-(2-methylsulfanylacetyl)pyrrolidine-2-carboxamide
SMILESCSCC(=O)N1C[C@@H](NC(=O)NC2CCCCC2)C[C@H]1C(=O)N(C)CC(N)=O
InChIInChI=1S/C18H31N5O4S/c1-22(10-15(19)24)17(26)14-8-13(9-23(14)16(25)11-28-2)21-18(27)20-12-6-4-3-5-7-12/h12-14H,3-11H2,1-2H3,(H2,19,24)(H2,20,21,27)/t13-,14-/m0/s1
InChIKeyHLPAGWPESWGRCB-KBPBESRZSA-N
XLogP-0.11
TPSA124.84 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.54
LogP ≤ 5-0.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S,4S)-N-(2-amino-2-oxoethyl)-4-(cyclohexylcarbamoylamino)-N-methyl-1-(2-methylsulfanylacetyl)pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4S)-N-(2-amino-2-oxoethyl)-4-(cyclohexylcarbamoylamino)-N-methyl-1-(2-methylsulfanylacetyl)pyrrolidine-2-carboxamide (CID 7049388) is (2S,4S)-N-(2-amino-2-oxoethyl)-4-(cyclohexylcarbamoylamino)-N-methyl-1-(2-methylsulfanylacetyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4S)-N-(2-amino-2-oxoethyl)-4-(cyclohexylcarbamoylamino)-N-methyl-1-(2-methylsulfanylacetyl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4S)-N-(2-amino-2-oxoethyl)-4-(cyclohexylcarbamoylamino)-N-methyl-1-(2-methylsulfanylacetyl)pyrrolidine-2-carboxamide is CSCC(=O)N1C[C@@H](NC(=O)NC2CCCCC2)C[C@H]1C(=O)N(C)CC(N)=O.
What is the InChIKey of (2S,4S)-N-(2-amino-2-oxoethyl)-4-(cyclohexylcarbamoylamino)-N-methyl-1-(2-methylsulfanylacetyl)pyrrolidine-2-carboxamide?
The InChIKey is HLPAGWPESWGRCB-KBPBESRZSA-N. The full InChI is InChI=1S/C18H31N5O4S/c1-22(10-15(19)24)17(26)14-8-13(9-23(14)16(25)11-28-2)21-18(27)20-12-6-4-3-5-7-12/h12-14H,3-11H2,1-2H3,(H2,19,24)(H2,20,21,27)/t13-,14-/m0/s1.
What are the key properties of (2S,4S)-N-(2-amino-2-oxoethyl)-4-(cyclohexylcarbamoylamino)-N-methyl-1-(2-methylsulfanylacetyl)pyrrolidine-2-carboxamide?
(2S,4S)-N-(2-amino-2-oxoethyl)-4-(cyclohexylcarbamoylamino)-N-methyl-1-(2-methylsulfanylacetyl)pyrrolidine-2-carboxamide has a molecular weight of 413.54 g/mol, XLogP of -0.11, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-N-(2-amino-2-oxoethyl)-4-(cyclohexylcarbamoylamino)-N-methyl-1-(2-methylsulfanylacetyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 7049388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).