N-(1-amino-4-methylsulfonyl-1-oxobutan-2-yl)-1-(2-methylsulfanylacetyl)-4-(prop-2-enylcarbamoylamino)pyrrolidine-2-carboxamide

C17H29N5O6S2 — CID 3852872

About N-(1-amino-4-methylsulfonyl-1-oxobutan-2-yl)-1-(2-methylsulfanylacetyl)-4-(prop-2-enylcarbamoylamino)pyrrolidine-2-carboxamide

N-(1-amino-4-methylsulfonyl-1-oxobutan-2-yl)-1-(2-methylsulfanylacetyl)-4-(prop-2-enylcarbamoylamino)pyrrolidine-2-carboxamide (PubChem CID 3852872) has the molecular formula C17H29N5O6S2 and a molecular weight of 463.58 g/mol. Its IUPAC name is N-(1-amino-4-methylsulfonyl-1-oxobutan-2-yl)-1-(2-methylsulfanylacetyl)-4-(prop-2-enylcarbamoylamino)pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: N-(1-amino-4-methylsulfonyl-1-oxobutan-2-yl)-1-(2-methylsulfanylacetyl)-4-(prop-2-enylcarbamoylamino)pyrrolidine-2-carboxamide
• PubChem CID: 3852872
• Molecular Formula: C17H29N5O6S2
• Molecular Weight: 463.58 g/mol
• Exact Mass: 463.16
• IUPAC Name: N-(1-amino-4-methylsulfonyl-1-oxobutan-2-yl)-1-(2-methylsulfanylacetyl)-4-(prop-2-enylcarbamoylamino)pyrrolidine-2-carboxamide
• SMILES: C=CCNC(=O)NC1CC(C(=O)NC(CCS(C)(=O)=O)C(N)=O)N(C(=O)CSC)C1
• InChI: InChI=1S/C17H29N5O6S2/c1-4-6-19-17(26)20-11-8-13(22(9-11)14(23)10-29-2)16(25)21-12(15(18)24)5-7-30(3,27)28/h4,11-13H,1,5-10H2,2-3H3,(H2,18,24)(H,21,25)(H2,19,20,26)
• InChIKey: JJGKDAPEUBFCFR-UHFFFAOYSA-N
• XLogP: -1.79
• TPSA: 167.77 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	463.58
LogP ≤ 5	-1.79
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(1-amino-4-methylsulfonyl-1-oxobutan-2-yl)-1-(2-methylsulfanylacetyl)-4-(prop-2-enylcarbamoylamino)pyrrolidine-2-carboxamide?

The IUPAC name of N-(1-amino-4-methylsulfonyl-1-oxobutan-2-yl)-1-(2-methylsulfanylacetyl)-4-(prop-2-enylcarbamoylamino)pyrrolidine-2-carboxamide (CID 3852872) is N-(1-amino-4-methylsulfonyl-1-oxobutan-2-yl)-1-(2-methylsulfanylacetyl)-4-(prop-2-enylcarbamoylamino)pyrrolidine-2-carboxamide.

What is the SMILES notation for N-(1-amino-4-methylsulfonyl-1-oxobutan-2-yl)-1-(2-methylsulfanylacetyl)-4-(prop-2-enylcarbamoylamino)pyrrolidine-2-carboxamide?

The canonical SMILES for N-(1-amino-4-methylsulfonyl-1-oxobutan-2-yl)-1-(2-methylsulfanylacetyl)-4-(prop-2-enylcarbamoylamino)pyrrolidine-2-carboxamide is C=CCNC(=O)NC1CC(C(=O)NC(CCS(C)(=O)=O)C(N)=O)N(C(=O)CSC)C1.

What is the InChIKey of N-(1-amino-4-methylsulfonyl-1-oxobutan-2-yl)-1-(2-methylsulfanylacetyl)-4-(prop-2-enylcarbamoylamino)pyrrolidine-2-carboxamide?

The InChIKey is JJGKDAPEUBFCFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N5O6S2/c1-4-6-19-17(26)20-11-8-13(22(9-11)14(23)10-29-2)16(25)21-12(15(18)24)5-7-30(3,27)28/h4,11-13H,1,5-10H2,2-3H3,(H2,18,24)(H,21,25)(H2,19,20,26).

What are the key properties of N-(1-amino-4-methylsulfonyl-1-oxobutan-2-yl)-1-(2-methylsulfanylacetyl)-4-(prop-2-enylcarbamoylamino)pyrrolidine-2-carboxamide?

N-(1-amino-4-methylsulfonyl-1-oxobutan-2-yl)-1-(2-methylsulfanylacetyl)-4-(prop-2-enylcarbamoylamino)pyrrolidine-2-carboxamide has a molecular weight of 463.58 g/mol, XLogP of -1.79, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1-amino-4-methylsulfonyl-1-oxobutan-2-yl)-1-(2-methylsulfanylacetyl)-4-(prop-2-enylcarbamoylamino)pyrrolidine-2-carboxamide is sourced from PubChem (CID 3852872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).