N-(1-amino-1-oxo-3-thiophen-2-ylpropan-2-yl)-1-(2-methylsulfanylacetyl)-3-(propan-2-ylcarbamoylamino)pyrrolidine-2-carboxamide

C19H29N5O4S2 — CID 3837219

IUPACN-(1-amino-1-oxo-3-thiophen-2-ylpropan-2-yl)-1-(2-methylsulfanylacetyl)-3-(propan-2-ylcarbamoylamino)pyrrolidine-2-carboxamide
SMILESCSCC(=O)N1CCC(NC(=O)NC(C)C)C1C(=O)NC(Cc1cccs1)C(N)=O
InChIInChI=1S/C19H29N5O4S2/c1-11(2)21-19(28)23-13-6-7-24(15(25)10-29-3)16(13)18(27)22-14(17(20)26)9-12-5-4-8-30-12/h4-5,8,11,13-14,16H,6-7,9-10H2,1-3H3,(H2,20,26)(H,22,27)(H2,21,23,28)
InChIKeyMLIOIPRGFNORMI-UHFFFAOYSA-N
MW455.61 g/mol
LogP0.30
Rot. Bonds9

About N-(1-amino-1-oxo-3-thiophen-2-ylpropan-2-yl)-1-(2-methylsulfanylacetyl)-3-(propan-2-ylcarbamoylamino)pyrrolidine-2-carboxamide

N-(1-amino-1-oxo-3-thiophen-2-ylpropan-2-yl)-1-(2-methylsulfanylacetyl)-3-(propan-2-ylcarbamoylamino)pyrrolidine-2-carboxamide (PubChem CID 3837219) has the molecular formula C19H29N5O4S2 and a molecular weight of 455.61 g/mol. Its IUPAC name is N-(1-amino-1-oxo-3-thiophen-2-ylpropan-2-yl)-1-(2-methylsulfanylacetyl)-3-(propan-2-ylcarbamoylamino)pyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN-(1-amino-1-oxo-3-thiophen-2-ylpropan-2-yl)-1-(2-methylsulfanylacetyl)-3-(propan-2-ylcarbamoylamino)pyrrolidine-2-carboxamide
PubChem CID3837219
Molecular FormulaC19H29N5O4S2
Molecular Weight455.61 g/mol
Exact Mass455.17
IUPAC NameN-(1-amino-1-oxo-3-thiophen-2-ylpropan-2-yl)-1-(2-methylsulfanylacetyl)-3-(propan-2-ylcarbamoylamino)pyrrolidine-2-carboxamide
SMILESCSCC(=O)N1CCC(NC(=O)NC(C)C)C1C(=O)NC(Cc1cccs1)C(N)=O
InChIInChI=1S/C19H29N5O4S2/c1-11(2)21-19(28)23-13-6-7-24(15(25)10-29-3)16(13)18(27)22-14(17(20)26)9-12-5-4-8-30-12/h4-5,8,11,13-14,16H,6-7,9-10H2,1-3H3,(H2,20,26)(H,22,27)(H2,21,23,28)
InChIKeyMLIOIPRGFNORMI-UHFFFAOYSA-N
XLogP0.30
TPSA133.63 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.61
LogP ≤ 50.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(1-amino-1-oxo-3-thiophen-2-ylpropan-2-yl)-1-(2-methylsulfanylacetyl)-3-(propan-2-ylcarbamoylamino)pyrrolidine-2-carboxamide?
The IUPAC name of N-(1-amino-1-oxo-3-thiophen-2-ylpropan-2-yl)-1-(2-methylsulfanylacetyl)-3-(propan-2-ylcarbamoylamino)pyrrolidine-2-carboxamide (CID 3837219) is N-(1-amino-1-oxo-3-thiophen-2-ylpropan-2-yl)-1-(2-methylsulfanylacetyl)-3-(propan-2-ylcarbamoylamino)pyrrolidine-2-carboxamide.
What is the SMILES notation for N-(1-amino-1-oxo-3-thiophen-2-ylpropan-2-yl)-1-(2-methylsulfanylacetyl)-3-(propan-2-ylcarbamoylamino)pyrrolidine-2-carboxamide?
The canonical SMILES for N-(1-amino-1-oxo-3-thiophen-2-ylpropan-2-yl)-1-(2-methylsulfanylacetyl)-3-(propan-2-ylcarbamoylamino)pyrrolidine-2-carboxamide is CSCC(=O)N1CCC(NC(=O)NC(C)C)C1C(=O)NC(Cc1cccs1)C(N)=O.
What is the InChIKey of N-(1-amino-1-oxo-3-thiophen-2-ylpropan-2-yl)-1-(2-methylsulfanylacetyl)-3-(propan-2-ylcarbamoylamino)pyrrolidine-2-carboxamide?
The InChIKey is MLIOIPRGFNORMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N5O4S2/c1-11(2)21-19(28)23-13-6-7-24(15(25)10-29-3)16(13)18(27)22-14(17(20)26)9-12-5-4-8-30-12/h4-5,8,11,13-14,16H,6-7,9-10H2,1-3H3,(H2,20,26)(H,22,27)(H2,21,23,28).
What are the key properties of N-(1-amino-1-oxo-3-thiophen-2-ylpropan-2-yl)-1-(2-methylsulfanylacetyl)-3-(propan-2-ylcarbamoylamino)pyrrolidine-2-carboxamide?
N-(1-amino-1-oxo-3-thiophen-2-ylpropan-2-yl)-1-(2-methylsulfanylacetyl)-3-(propan-2-ylcarbamoylamino)pyrrolidine-2-carboxamide has a molecular weight of 455.61 g/mol, XLogP of 0.30, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-amino-1-oxo-3-thiophen-2-ylpropan-2-yl)-1-(2-methylsulfanylacetyl)-3-(propan-2-ylcarbamoylamino)pyrrolidine-2-carboxamide is sourced from PubChem (CID 3837219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).