methyl 1-[1-(2-methylsulfanylacetyl)-4-(propan-2-ylcarbamoylamino)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate

C18H30N4O5S — CID 3814272

IUPACmethyl 1-[1-(2-methylsulfanylacetyl)-4-(propan-2-ylcarbamoylamino)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)C1CCCN1C(=O)C1CC(NC(=O)NC(C)C)CN1C(=O)CSC
InChIInChI=1S/C18H30N4O5S/c1-11(2)19-18(26)20-12-8-14(22(9-12)15(23)10-28-4)16(24)21-7-5-6-13(21)17(25)27-3/h11-14H,5-10H2,1-4H3,(H2,19,20,26)
InChIKeyYYFMCZLPNKZVDK-UHFFFAOYSA-N
MW414.53 g/mol
LogP0.19
Rot. Bonds6

About methyl 1-[1-(2-methylsulfanylacetyl)-4-(propan-2-ylcarbamoylamino)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate

methyl 1-[1-(2-methylsulfanylacetyl)-4-(propan-2-ylcarbamoylamino)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate (PubChem CID 3814272) has the molecular formula C18H30N4O5S and a molecular weight of 414.53 g/mol. Its IUPAC name is methyl 1-[1-(2-methylsulfanylacetyl)-4-(propan-2-ylcarbamoylamino)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-[1-(2-methylsulfanylacetyl)-4-(propan-2-ylcarbamoylamino)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate
PubChem CID3814272
Molecular FormulaC18H30N4O5S
Molecular Weight414.53 g/mol
Exact Mass414.19
IUPAC Namemethyl 1-[1-(2-methylsulfanylacetyl)-4-(propan-2-ylcarbamoylamino)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)C1CCCN1C(=O)C1CC(NC(=O)NC(C)C)CN1C(=O)CSC
InChIInChI=1S/C18H30N4O5S/c1-11(2)19-18(26)20-12-8-14(22(9-12)15(23)10-28-4)16(24)21-7-5-6-13(21)17(25)27-3/h11-14H,5-10H2,1-4H3,(H2,19,20,26)
InChIKeyYYFMCZLPNKZVDK-UHFFFAOYSA-N
XLogP0.19
TPSA108.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.53
LogP ≤ 50.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

methyl (2R)-1-[(2S,4S)-1-(2-methylsulfanylacetyl)-4-[(3-methylsulfanylphenyl)carbamoylamino]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate
CID 7127923
methyl (2R)-1-[(2S,4S)-4-(propan-2-ylcarbamoylamino)-1-(pyrazine-2-carbonyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate
CID 26763142
methyl 1-[1-(3-methylbut-2-enoyl)-4-(prop-2-enylcarbamoylamino)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate
CID 3733336
N-(1-amino-4-methylsulfonyl-1-oxobutan-2-yl)-1-(2-methylsulfanylacetyl)-4-(propan-2-ylcarbamoylamino)pyrrolidine-2-carboxamide
CID 3870751
methyl 1-(2-methyl-3-methylsulfanylpropanoyl)pyrrolidine-2-carboxylate
CID 551045
methyl 1-[1-(cyclopropanecarbonyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate
CID 43623815
(4S)-5-amino-4-[[(2S,4S)-4-(cyclohexylcarbamoylamino)-1-(2-methylsulfanylacetyl)pyrrolidine-2-carbonyl]amino]-5-oxopentanoate
CID 11882021
methyl 1-(3-methoxypropanoyl)pyrrolidine-2-carboxylate
CID 62590989
methyl 1-[4-[(3-methoxyphenyl)carbamoylamino]-1-(pyrazine-2-carbonyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate
CID 3392258
methyl (2S)-1-(2-methylpropanoyl)pyrrolidine-2-carboxylate
CID 15283061
methyl (2S)-1-[(2S)-1-(4-phenylbutanoyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate
CID 14013749
methyl 1-(4-hydroxypentanoyl)piperidine-2-carboxylate
CID 79200751

Frequently Asked Questions

What is the IUPAC name of methyl 1-[1-(2-methylsulfanylacetyl)-4-(propan-2-ylcarbamoylamino)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate?
The IUPAC name of methyl 1-[1-(2-methylsulfanylacetyl)-4-(propan-2-ylcarbamoylamino)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate (CID 3814272) is methyl 1-[1-(2-methylsulfanylacetyl)-4-(propan-2-ylcarbamoylamino)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl 1-[1-(2-methylsulfanylacetyl)-4-(propan-2-ylcarbamoylamino)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate?
The canonical SMILES for methyl 1-[1-(2-methylsulfanylacetyl)-4-(propan-2-ylcarbamoylamino)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate is COC(=O)C1CCCN1C(=O)C1CC(NC(=O)NC(C)C)CN1C(=O)CSC.
What is the InChIKey of methyl 1-[1-(2-methylsulfanylacetyl)-4-(propan-2-ylcarbamoylamino)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate?
The InChIKey is YYFMCZLPNKZVDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N4O5S/c1-11(2)19-18(26)20-12-8-14(22(9-12)15(23)10-28-4)16(24)21-7-5-6-13(21)17(25)27-3/h11-14H,5-10H2,1-4H3,(H2,19,20,26).
What are the key properties of methyl 1-[1-(2-methylsulfanylacetyl)-4-(propan-2-ylcarbamoylamino)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate?
methyl 1-[1-(2-methylsulfanylacetyl)-4-(propan-2-ylcarbamoylamino)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate has a molecular weight of 414.53 g/mol, XLogP of 0.19, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[1-(2-methylsulfanylacetyl)-4-(propan-2-ylcarbamoylamino)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 3814272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).