(2S)-N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[[(3S)-1,1-dioxothiolan-3-yl]amino]phenyl]-5-oxopyrrolidine-2-carboxamide;(5S)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(3S)-1,1-dioxothiolan-3-yl]benzimidazol-2-yl]pyrrolidin-2-one

C40H46N8O9S2 — CID 159187665

About (2S)-N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[[(3S)-1,1-dioxothiolan-3-yl]amino]phenyl]-5-oxopyrrolidine-2-carboxamide;(5S)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(3S)-1,1-dioxothiolan-3-yl]benzimidazol-2-yl]pyrrolidin-2-one

(2S)-N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[[(3S)-1,1-dioxothiolan-3-yl]amino]phenyl]-5-oxopyrrolidine-2-carboxamide;(5S)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(3S)-1,1-dioxothiolan-3-yl]benzimidazol-2-yl]pyrrolidin-2-one (PubChem CID 159187665) has the molecular formula C40H46N8O9S2 and a molecular weight of 846.99 g/mol. Its IUPAC name is (2S)-N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[[(3S)-1,1-dioxothiolan-3-yl]amino]phenyl]-5-oxopyrrolidine-2-carboxamide;(5S)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(3S)-1,1-dioxothiolan-3-yl]benzimidazol-2-yl]pyrrolidin-2-one.

Molecular Properties

• Compound Name: (2S)-N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[[(3S)-1,1-dioxothiolan-3-yl]amino]phenyl]-5-oxopyrrolidine-2-carboxamide;(5S)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(3S)-1,1-dioxothiolan-3-yl]benzimidazol-2-yl]pyrrolidin-2-one
• PubChem CID: 159187665
• Molecular Formula: C40H46N8O9S2
• Molecular Weight: 846.99 g/mol
• Exact Mass: 846.28
• IUPAC Name: (2S)-N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[[(3S)-1,1-dioxothiolan-3-yl]amino]phenyl]-5-oxopyrrolidine-2-carboxamide;(5S)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(3S)-1,1-dioxothiolan-3-yl]benzimidazol-2-yl]pyrrolidin-2-one
• SMILES: Cc1noc(C)c1-c1ccc(N[C@H]2CCS(=O)(=O)C2)c(NC(=O)[C@@H]2CCC(=O)N2)c1.Cc1noc(C)c1-c1ccc2c(c1)nc([C@@H]1CCC(=O)N1)n2[C@H]1CCS(=O)(=O)C1
• InChI: InChI=1S/C20H24N4O5S.C20H22N4O4S/c1-11-19(12(2)29-24-11)13-3-4-15(21-14-7-8-30(27,28)10-14)17(9-13)23-20(26)16-5-6-18(25)22-16;1-11-19(12(2)28-23-11)13-3-5-17-16(9-13)22-20(15-4-6-18(25)21-15)24(17)14-7-8-29(26,27)10-14/h3-4,9,14,16,21H,5-8,10H2,1-2H3,(H,22,25)(H,23,26);3,5,9,14-15H,4,6-8,10H2,1-2H3,(H,21,25)/t14-,16-;14-,15-/m00/s1
• InChIKey: KNRRMXIAJFRKHA-YMCCTRJCSA-N
• XLogP: 4.39
• TPSA: 237.49 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 8
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	846.99
LogP ≤ 5	4.39
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[[(3S)-1,1-dioxothiolan-3-yl]amino]phenyl]-5-oxopyrrolidine-2-carboxamide;(5S)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(3S)-1,1-dioxothiolan-3-yl]benzimidazol-2-yl]pyrrolidin-2-one?

The IUPAC name of (2S)-N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[[(3S)-1,1-dioxothiolan-3-yl]amino]phenyl]-5-oxopyrrolidine-2-carboxamide;(5S)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(3S)-1,1-dioxothiolan-3-yl]benzimidazol-2-yl]pyrrolidin-2-one (CID 159187665) is (2S)-N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[[(3S)-1,1-dioxothiolan-3-yl]amino]phenyl]-5-oxopyrrolidine-2-carboxamide;(5S)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(3S)-1,1-dioxothiolan-3-yl]benzimidazol-2-yl]pyrrolidin-2-one.

What is the SMILES notation for (2S)-N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[[(3S)-1,1-dioxothiolan-3-yl]amino]phenyl]-5-oxopyrrolidine-2-carboxamide;(5S)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(3S)-1,1-dioxothiolan-3-yl]benzimidazol-2-yl]pyrrolidin-2-one?

The canonical SMILES for (2S)-N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[[(3S)-1,1-dioxothiolan-3-yl]amino]phenyl]-5-oxopyrrolidine-2-carboxamide;(5S)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(3S)-1,1-dioxothiolan-3-yl]benzimidazol-2-yl]pyrrolidin-2-one is Cc1noc(C)c1-c1ccc(N[C@H]2CCS(=O)(=O)C2)c(NC(=O)[C@@H]2CCC(=O)N2)c1.Cc1noc(C)c1-c1ccc2c(c1)nc([C@@H]1CCC(=O)N1)n2[C@H]1CCS(=O)(=O)C1.

What is the InChIKey of (2S)-N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[[(3S)-1,1-dioxothiolan-3-yl]amino]phenyl]-5-oxopyrrolidine-2-carboxamide;(5S)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(3S)-1,1-dioxothiolan-3-yl]benzimidazol-2-yl]pyrrolidin-2-one?

The InChIKey is KNRRMXIAJFRKHA-YMCCTRJCSA-N. The full InChI is InChI=1S/C20H24N4O5S.C20H22N4O4S/c1-11-19(12(2)29-24-11)13-3-4-15(21-14-7-8-30(27,28)10-14)17(9-13)23-20(26)16-5-6-18(25)22-16;1-11-19(12(2)28-23-11)13-3-5-17-16(9-13)22-20(15-4-6-18(25)21-15)24(17)14-7-8-29(26,27)10-14/h3-4,9,14,16,21H,5-8,10H2,1-2H3,(H,22,25)(H,23,26);3,5,9,14-15H,4,6-8,10H2,1-2H3,(H,21,25)/t14-,16-;14-,15-/m00/s1.

What are the key properties of (2S)-N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[[(3S)-1,1-dioxothiolan-3-yl]amino]phenyl]-5-oxopyrrolidine-2-carboxamide;(5S)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(3S)-1,1-dioxothiolan-3-yl]benzimidazol-2-yl]pyrrolidin-2-one?

(2S)-N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[[(3S)-1,1-dioxothiolan-3-yl]amino]phenyl]-5-oxopyrrolidine-2-carboxamide;(5S)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(3S)-1,1-dioxothiolan-3-yl]benzimidazol-2-yl]pyrrolidin-2-one has a molecular weight of 846.99 g/mol, XLogP of 4.39, 8 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[[(3S)-1,1-dioxothiolan-3-yl]amino]phenyl]-5-oxopyrrolidine-2-carboxamide;(5S)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(3S)-1,1-dioxothiolan-3-yl]benzimidazol-2-yl]pyrrolidin-2-one is sourced from PubChem (CID 159187665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).