(2R,4S)-N-(2-amino-2-oxoethyl)-4-[(2,4-difluorophenyl)carbamoylamino]-N-methyl-1-(2-methylsulfanylacetyl)pyrrolidine-2-carboxamide

C18H23F2N5O4S — CID 162806529

IUPAC(2R,4S)-N-(2-amino-2-oxoethyl)-4-[(2,4-difluorophenyl)carbamoylamino]-N-methyl-1-(2-methylsulfanylacetyl)pyrrolidine-2-carboxamide
SMILESCSCC(=O)N1C[C@@H](NC(=O)Nc2ccc(F)cc2F)C[C@@H]1C(=O)N(C)CC(N)=O
InChIInChI=1S/C18H23F2N5O4S/c1-24(8-15(21)26)17(28)14-6-11(7-25(14)16(27)9-30-2)22-18(29)23-13-4-3-10(19)5-12(13)20/h3-5,11,14H,6-9H2,1-2H3,(H2,21,26)(H2,22,23,29)/t11-,14+/m0/s1
InChIKeySDDMHEZHNDVZRX-SMDDNHRTSA-N
MW443.48 g/mol
LogP0.36
Rot. Bonds7

About (2R,4S)-N-(2-amino-2-oxoethyl)-4-[(2,4-difluorophenyl)carbamoylamino]-N-methyl-1-(2-methylsulfanylacetyl)pyrrolidine-2-carboxamide

(2R,4S)-N-(2-amino-2-oxoethyl)-4-[(2,4-difluorophenyl)carbamoylamino]-N-methyl-1-(2-methylsulfanylacetyl)pyrrolidine-2-carboxamide (PubChem CID 162806529) has the molecular formula C18H23F2N5O4S and a molecular weight of 443.48 g/mol. Its IUPAC name is (2R,4S)-N-(2-amino-2-oxoethyl)-4-[(2,4-difluorophenyl)carbamoylamino]-N-methyl-1-(2-methylsulfanylacetyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2R,4S)-N-(2-amino-2-oxoethyl)-4-[(2,4-difluorophenyl)carbamoylamino]-N-methyl-1-(2-methylsulfanylacetyl)pyrrolidine-2-carboxamide
PubChem CID162806529
Molecular FormulaC18H23F2N5O4S
Molecular Weight443.48 g/mol
Exact Mass443.14
IUPAC Name(2R,4S)-N-(2-amino-2-oxoethyl)-4-[(2,4-difluorophenyl)carbamoylamino]-N-methyl-1-(2-methylsulfanylacetyl)pyrrolidine-2-carboxamide
SMILESCSCC(=O)N1C[C@@H](NC(=O)Nc2ccc(F)cc2F)C[C@@H]1C(=O)N(C)CC(N)=O
InChIInChI=1S/C18H23F2N5O4S/c1-24(8-15(21)26)17(28)14-6-11(7-25(14)16(27)9-30-2)22-18(29)23-13-4-3-10(19)5-12(13)20/h3-5,11,14H,6-9H2,1-2H3,(H2,21,26)(H2,22,23,29)/t11-,14+/m0/s1
InChIKeySDDMHEZHNDVZRX-SMDDNHRTSA-N
XLogP0.36
TPSA124.84 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.48
LogP ≤ 50.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2R,4S)-N-(2-amino-2-oxoethyl)-4-[(2,4-difluorophenyl)carbamoylamino]-N-methyl-1-(2-methylsulfanylacetyl)pyrrolidine-2-carboxamide?
The IUPAC name of (2R,4S)-N-(2-amino-2-oxoethyl)-4-[(2,4-difluorophenyl)carbamoylamino]-N-methyl-1-(2-methylsulfanylacetyl)pyrrolidine-2-carboxamide (CID 162806529) is (2R,4S)-N-(2-amino-2-oxoethyl)-4-[(2,4-difluorophenyl)carbamoylamino]-N-methyl-1-(2-methylsulfanylacetyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2R,4S)-N-(2-amino-2-oxoethyl)-4-[(2,4-difluorophenyl)carbamoylamino]-N-methyl-1-(2-methylsulfanylacetyl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2R,4S)-N-(2-amino-2-oxoethyl)-4-[(2,4-difluorophenyl)carbamoylamino]-N-methyl-1-(2-methylsulfanylacetyl)pyrrolidine-2-carboxamide is CSCC(=O)N1C[C@@H](NC(=O)Nc2ccc(F)cc2F)C[C@@H]1C(=O)N(C)CC(N)=O.
What is the InChIKey of (2R,4S)-N-(2-amino-2-oxoethyl)-4-[(2,4-difluorophenyl)carbamoylamino]-N-methyl-1-(2-methylsulfanylacetyl)pyrrolidine-2-carboxamide?
The InChIKey is SDDMHEZHNDVZRX-SMDDNHRTSA-N. The full InChI is InChI=1S/C18H23F2N5O4S/c1-24(8-15(21)26)17(28)14-6-11(7-25(14)16(27)9-30-2)22-18(29)23-13-4-3-10(19)5-12(13)20/h3-5,11,14H,6-9H2,1-2H3,(H2,21,26)(H2,22,23,29)/t11-,14+/m0/s1.
What are the key properties of (2R,4S)-N-(2-amino-2-oxoethyl)-4-[(2,4-difluorophenyl)carbamoylamino]-N-methyl-1-(2-methylsulfanylacetyl)pyrrolidine-2-carboxamide?
(2R,4S)-N-(2-amino-2-oxoethyl)-4-[(2,4-difluorophenyl)carbamoylamino]-N-methyl-1-(2-methylsulfanylacetyl)pyrrolidine-2-carboxamide has a molecular weight of 443.48 g/mol, XLogP of 0.36, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S)-N-(2-amino-2-oxoethyl)-4-[(2,4-difluorophenyl)carbamoylamino]-N-methyl-1-(2-methylsulfanylacetyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 162806529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).