methyl (2R)-2-[[(2S,4S)-4-[(2,4-difluorophenyl)carbamoylamino]-1-(2-methylsulfanylacetyl)pyrrolidine-2-carbonyl]amino]-3-methylbutanoate

C21H28F2N4O5S — CID 7049404

IUPACmethyl (2R)-2-[[(2S,4S)-4-[(2,4-difluorophenyl)carbamoylamino]-1-(2-methylsulfanylacetyl)pyrrolidine-2-carbonyl]amino]-3-methylbutanoate
SMILESCOC(=O)[C@H](NC(=O)[C@@H]1C[C@H](NC(=O)Nc2ccc(F)cc2F)CN1C(=O)CSC)C(C)C
InChIInChI=1S/C21H28F2N4O5S/c1-11(2)18(20(30)32-3)26-19(29)16-8-13(9-27(16)17(28)10-33-4)24-21(31)25-15-6-5-12(22)7-14(15)23/h5-7,11,13,16,18H,8-10H2,1-4H3,(H,26,29)(H2,24,25,31)/t13-,16-,18+/m0/s1
InChIKeyDKXBRUXJCNAWGV-QANKJYHBSA-N
MW486.54 g/mol
LogP1.73
Rot. Bonds8

About methyl (2R)-2-[[(2S,4S)-4-[(2,4-difluorophenyl)carbamoylamino]-1-(2-methylsulfanylacetyl)pyrrolidine-2-carbonyl]amino]-3-methylbutanoate

methyl (2R)-2-[[(2S,4S)-4-[(2,4-difluorophenyl)carbamoylamino]-1-(2-methylsulfanylacetyl)pyrrolidine-2-carbonyl]amino]-3-methylbutanoate (PubChem CID 7049404) has the molecular formula C21H28F2N4O5S and a molecular weight of 486.54 g/mol. Its IUPAC name is methyl (2R)-2-[[(2S,4S)-4-[(2,4-difluorophenyl)carbamoylamino]-1-(2-methylsulfanylacetyl)pyrrolidine-2-carbonyl]amino]-3-methylbutanoate.

Molecular Properties

Compound Namemethyl (2R)-2-[[(2S,4S)-4-[(2,4-difluorophenyl)carbamoylamino]-1-(2-methylsulfanylacetyl)pyrrolidine-2-carbonyl]amino]-3-methylbutanoate
PubChem CID7049404
Molecular FormulaC21H28F2N4O5S
Molecular Weight486.54 g/mol
Exact Mass486.17
IUPAC Namemethyl (2R)-2-[[(2S,4S)-4-[(2,4-difluorophenyl)carbamoylamino]-1-(2-methylsulfanylacetyl)pyrrolidine-2-carbonyl]amino]-3-methylbutanoate
SMILESCOC(=O)[C@H](NC(=O)[C@@H]1C[C@H](NC(=O)Nc2ccc(F)cc2F)CN1C(=O)CSC)C(C)C
InChIInChI=1S/C21H28F2N4O5S/c1-11(2)18(20(30)32-3)26-19(29)16-8-13(9-27(16)17(28)10-33-4)24-21(31)25-15-6-5-12(22)7-14(15)23/h5-7,11,13,16,18H,8-10H2,1-4H3,(H,26,29)(H2,24,25,31)/t13-,16-,18+/m0/s1
InChIKeyDKXBRUXJCNAWGV-QANKJYHBSA-N
XLogP1.73
TPSA116.84 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.54
LogP ≤ 51.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[[(2S,4S)-4-[(2,4-difluorophenyl)carbamoylamino]-1-(2-methylsulfanylacetyl)pyrrolidine-2-carbonyl]amino]-3-methylbutanoate?
The IUPAC name of methyl (2R)-2-[[(2S,4S)-4-[(2,4-difluorophenyl)carbamoylamino]-1-(2-methylsulfanylacetyl)pyrrolidine-2-carbonyl]amino]-3-methylbutanoate (CID 7049404) is methyl (2R)-2-[[(2S,4S)-4-[(2,4-difluorophenyl)carbamoylamino]-1-(2-methylsulfanylacetyl)pyrrolidine-2-carbonyl]amino]-3-methylbutanoate.
What is the SMILES notation for methyl (2R)-2-[[(2S,4S)-4-[(2,4-difluorophenyl)carbamoylamino]-1-(2-methylsulfanylacetyl)pyrrolidine-2-carbonyl]amino]-3-methylbutanoate?
The canonical SMILES for methyl (2R)-2-[[(2S,4S)-4-[(2,4-difluorophenyl)carbamoylamino]-1-(2-methylsulfanylacetyl)pyrrolidine-2-carbonyl]amino]-3-methylbutanoate is COC(=O)[C@H](NC(=O)[C@@H]1C[C@H](NC(=O)Nc2ccc(F)cc2F)CN1C(=O)CSC)C(C)C.
What is the InChIKey of methyl (2R)-2-[[(2S,4S)-4-[(2,4-difluorophenyl)carbamoylamino]-1-(2-methylsulfanylacetyl)pyrrolidine-2-carbonyl]amino]-3-methylbutanoate?
The InChIKey is DKXBRUXJCNAWGV-QANKJYHBSA-N. The full InChI is InChI=1S/C21H28F2N4O5S/c1-11(2)18(20(30)32-3)26-19(29)16-8-13(9-27(16)17(28)10-33-4)24-21(31)25-15-6-5-12(22)7-14(15)23/h5-7,11,13,16,18H,8-10H2,1-4H3,(H,26,29)(H2,24,25,31)/t13-,16-,18+/m0/s1.
What are the key properties of methyl (2R)-2-[[(2S,4S)-4-[(2,4-difluorophenyl)carbamoylamino]-1-(2-methylsulfanylacetyl)pyrrolidine-2-carbonyl]amino]-3-methylbutanoate?
methyl (2R)-2-[[(2S,4S)-4-[(2,4-difluorophenyl)carbamoylamino]-1-(2-methylsulfanylacetyl)pyrrolidine-2-carbonyl]amino]-3-methylbutanoate has a molecular weight of 486.54 g/mol, XLogP of 1.73, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-[[(2S,4S)-4-[(2,4-difluorophenyl)carbamoylamino]-1-(2-methylsulfanylacetyl)pyrrolidine-2-carbonyl]amino]-3-methylbutanoate is sourced from PubChem (CID 7049404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).