methyl (2R)-3-methyl-2-[[(2S,4S)-1-(2-methylsulfanylacetyl)-4-(propan-2-ylcarbamoylamino)pyrrolidine-2-carbonyl]amino]butanoate

C18H32N4O5S — CID 7049401

IUPACmethyl (2R)-3-methyl-2-[[(2S,4S)-1-(2-methylsulfanylacetyl)-4-(propan-2-ylcarbamoylamino)pyrrolidine-2-carbonyl]amino]butanoate
SMILESCOC(=O)[C@H](NC(=O)[C@@H]1C[C@H](NC(=O)NC(C)C)CN1C(=O)CSC)C(C)C
InChIInChI=1S/C18H32N4O5S/c1-10(2)15(17(25)27-5)21-16(24)13-7-12(20-18(26)19-11(3)4)8-22(13)14(23)9-28-6/h10-13,15H,7-9H2,1-6H3,(H,21,24)(H2,19,20,26)/t12-,13-,15+/m0/s1
InChIKeyPFRCDNDFIBPLFL-KCQAQPDRSA-N
MW416.54 g/mol
LogP0.34
Rot. Bonds8

About methyl (2R)-3-methyl-2-[[(2S,4S)-1-(2-methylsulfanylacetyl)-4-(propan-2-ylcarbamoylamino)pyrrolidine-2-carbonyl]amino]butanoate

methyl (2R)-3-methyl-2-[[(2S,4S)-1-(2-methylsulfanylacetyl)-4-(propan-2-ylcarbamoylamino)pyrrolidine-2-carbonyl]amino]butanoate (PubChem CID 7049401) has the molecular formula C18H32N4O5S and a molecular weight of 416.54 g/mol. Its IUPAC name is methyl (2R)-3-methyl-2-[[(2S,4S)-1-(2-methylsulfanylacetyl)-4-(propan-2-ylcarbamoylamino)pyrrolidine-2-carbonyl]amino]butanoate.

Molecular Properties

Compound Namemethyl (2R)-3-methyl-2-[[(2S,4S)-1-(2-methylsulfanylacetyl)-4-(propan-2-ylcarbamoylamino)pyrrolidine-2-carbonyl]amino]butanoate
PubChem CID7049401
Molecular FormulaC18H32N4O5S
Molecular Weight416.54 g/mol
Exact Mass416.21
IUPAC Namemethyl (2R)-3-methyl-2-[[(2S,4S)-1-(2-methylsulfanylacetyl)-4-(propan-2-ylcarbamoylamino)pyrrolidine-2-carbonyl]amino]butanoate
SMILESCOC(=O)[C@H](NC(=O)[C@@H]1C[C@H](NC(=O)NC(C)C)CN1C(=O)CSC)C(C)C
InChIInChI=1S/C18H32N4O5S/c1-10(2)15(17(25)27-5)21-16(24)13-7-12(20-18(26)19-11(3)4)8-22(13)14(23)9-28-6/h10-13,15H,7-9H2,1-6H3,(H,21,24)(H2,19,20,26)/t12-,13-,15+/m0/s1
InChIKeyPFRCDNDFIBPLFL-KCQAQPDRSA-N
XLogP0.34
TPSA116.84 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.54
LogP ≤ 50.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl (2R)-3-methyl-2-[[(2S,4S)-1-(2-methylsulfanylacetyl)-4-(propan-2-ylcarbamoylamino)pyrrolidine-2-carbonyl]amino]butanoate?
The IUPAC name of methyl (2R)-3-methyl-2-[[(2S,4S)-1-(2-methylsulfanylacetyl)-4-(propan-2-ylcarbamoylamino)pyrrolidine-2-carbonyl]amino]butanoate (CID 7049401) is methyl (2R)-3-methyl-2-[[(2S,4S)-1-(2-methylsulfanylacetyl)-4-(propan-2-ylcarbamoylamino)pyrrolidine-2-carbonyl]amino]butanoate.
What is the SMILES notation for methyl (2R)-3-methyl-2-[[(2S,4S)-1-(2-methylsulfanylacetyl)-4-(propan-2-ylcarbamoylamino)pyrrolidine-2-carbonyl]amino]butanoate?
The canonical SMILES for methyl (2R)-3-methyl-2-[[(2S,4S)-1-(2-methylsulfanylacetyl)-4-(propan-2-ylcarbamoylamino)pyrrolidine-2-carbonyl]amino]butanoate is COC(=O)[C@H](NC(=O)[C@@H]1C[C@H](NC(=O)NC(C)C)CN1C(=O)CSC)C(C)C.
What is the InChIKey of methyl (2R)-3-methyl-2-[[(2S,4S)-1-(2-methylsulfanylacetyl)-4-(propan-2-ylcarbamoylamino)pyrrolidine-2-carbonyl]amino]butanoate?
The InChIKey is PFRCDNDFIBPLFL-KCQAQPDRSA-N. The full InChI is InChI=1S/C18H32N4O5S/c1-10(2)15(17(25)27-5)21-16(24)13-7-12(20-18(26)19-11(3)4)8-22(13)14(23)9-28-6/h10-13,15H,7-9H2,1-6H3,(H,21,24)(H2,19,20,26)/t12-,13-,15+/m0/s1.
What are the key properties of methyl (2R)-3-methyl-2-[[(2S,4S)-1-(2-methylsulfanylacetyl)-4-(propan-2-ylcarbamoylamino)pyrrolidine-2-carbonyl]amino]butanoate?
methyl (2R)-3-methyl-2-[[(2S,4S)-1-(2-methylsulfanylacetyl)-4-(propan-2-ylcarbamoylamino)pyrrolidine-2-carbonyl]amino]butanoate has a molecular weight of 416.54 g/mol, XLogP of 0.34, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-3-methyl-2-[[(2S,4S)-1-(2-methylsulfanylacetyl)-4-(propan-2-ylcarbamoylamino)pyrrolidine-2-carbonyl]amino]butanoate is sourced from PubChem (CID 7049401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).