benzyl 5-[(2S)-2-[[(2S)-1-[(2S,3R)-2-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]-3-propan-2-ylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutyl]-1,1-dioxo-1,2,5-thiadiazolidine-2-carboxylate

C40H63N7O9S — CID 147196923

About benzyl 5-[(2S)-2-[[(2S)-1-[(2S,3R)-2-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]-3-propan-2-ylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutyl]-1,1-dioxo-1,2,5-thiadiazolidine-2-carboxylate

benzyl 5-[(2S)-2-[[(2S)-1-[(2S,3R)-2-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]-3-propan-2-ylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutyl]-1,1-dioxo-1,2,5-thiadiazolidine-2-carboxylate (PubChem CID 147196923) has the molecular formula C40H63N7O9S and a molecular weight of 818.05 g/mol. Its IUPAC name is benzyl 5-[(2S)-2-[[(2S)-1-[(2S,3R)-2-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]-3-propan-2-ylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutyl]-1,1-dioxo-1,2,5-thiadiazolidine-2-carboxylate.

Molecular Properties

• Compound Name: benzyl 5-[(2S)-2-[[(2S)-1-[(2S,3R)-2-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]-3-propan-2-ylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutyl]-1,1-dioxo-1,2,5-thiadiazolidine-2-carboxylate
• PubChem CID: 147196923
• Molecular Formula: C40H63N7O9S
• Molecular Weight: 818.05 g/mol
• Exact Mass: 817.44
• IUPAC Name: benzyl 5-[(2S)-2-[[(2S)-1-[(2S,3R)-2-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]-3-propan-2-ylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutyl]-1,1-dioxo-1,2,5-thiadiazolidine-2-carboxylate
• SMILES: C=CCNC(=O)C(=O)C(CCC)NC(=O)[C@@H]1[C@@H](C(C)C)CCN1C(=O)[C@@H](NC(=O)N[C@H](CN1CCN(C(=O)OCc2ccccc2)S1(=O)=O)C(C)(C)C)C(C)(C)C
• InChI: InChI=1S/C40H63N7O9S/c1-11-16-29(32(48)35(50)41-20-12-2)42-34(49)31-28(26(3)4)19-21-46(31)36(51)33(40(8,9)10)44-37(52)43-30(39(5,6)7)24-45-22-23-47(57(45,54)55)38(53)56-25-27-17-14-13-15-18-27/h12-15,17-18,26,28-31,33H,2,11,16,19-25H2,1,3-10H3,(H,41,50)(H,42,49)(H2,43,44,52)/t28-,29?,30-,31+,33-/m1/s1
• InChIKey: CCOFKTUNQAAJHS-YETZIIHQSA-N
• XLogP: 3.34
• TPSA: 203.63 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	818.05
LogP ≤ 5	3.34
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl 5-[(2S)-2-[[(2S)-1-[(2S,3R)-2-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]-3-propan-2-ylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutyl]-1,1-dioxo-1,2,5-thiadiazolidine-2-carboxylate?

The IUPAC name of benzyl 5-[(2S)-2-[[(2S)-1-[(2S,3R)-2-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]-3-propan-2-ylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutyl]-1,1-dioxo-1,2,5-thiadiazolidine-2-carboxylate (CID 147196923) is benzyl 5-[(2S)-2-[[(2S)-1-[(2S,3R)-2-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]-3-propan-2-ylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutyl]-1,1-dioxo-1,2,5-thiadiazolidine-2-carboxylate.

What is the SMILES notation for benzyl 5-[(2S)-2-[[(2S)-1-[(2S,3R)-2-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]-3-propan-2-ylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutyl]-1,1-dioxo-1,2,5-thiadiazolidine-2-carboxylate?

The canonical SMILES for benzyl 5-[(2S)-2-[[(2S)-1-[(2S,3R)-2-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]-3-propan-2-ylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutyl]-1,1-dioxo-1,2,5-thiadiazolidine-2-carboxylate is C=CCNC(=O)C(=O)C(CCC)NC(=O)[C@@H]1[C@@H](C(C)C)CCN1C(=O)[C@@H](NC(=O)N[C@H](CN1CCN(C(=O)OCc2ccccc2)S1(=O)=O)C(C)(C)C)C(C)(C)C.

What is the InChIKey of benzyl 5-[(2S)-2-[[(2S)-1-[(2S,3R)-2-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]-3-propan-2-ylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutyl]-1,1-dioxo-1,2,5-thiadiazolidine-2-carboxylate?

The InChIKey is CCOFKTUNQAAJHS-YETZIIHQSA-N. The full InChI is InChI=1S/C40H63N7O9S/c1-11-16-29(32(48)35(50)41-20-12-2)42-34(49)31-28(26(3)4)19-21-46(31)36(51)33(40(8,9)10)44-37(52)43-30(39(5,6)7)24-45-22-23-47(57(45,54)55)38(53)56-25-27-17-14-13-15-18-27/h12-15,17-18,26,28-31,33H,2,11,16,19-25H2,1,3-10H3,(H,41,50)(H,42,49)(H2,43,44,52)/t28-,29?,30-,31+,33-/m1/s1.

What are the key properties of benzyl 5-[(2S)-2-[[(2S)-1-[(2S,3R)-2-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]-3-propan-2-ylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutyl]-1,1-dioxo-1,2,5-thiadiazolidine-2-carboxylate?

benzyl 5-[(2S)-2-[[(2S)-1-[(2S,3R)-2-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]-3-propan-2-ylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutyl]-1,1-dioxo-1,2,5-thiadiazolidine-2-carboxylate has a molecular weight of 818.05 g/mol, XLogP of 3.34, 16 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 5-[(2S)-2-[[(2S)-1-[(2S,3R)-2-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]-3-propan-2-ylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutyl]-1,1-dioxo-1,2,5-thiadiazolidine-2-carboxylate is sourced from PubChem (CID 147196923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).