1-N-[(2S)-1-[(2S)-2-[[2-(1,3-benzoxazol-2-yl)-1-hydroxy-3-methylbutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-4-N-propan-2-ylsulfonylbenzene-1,4-dicarboxamide

C33H43N5O8S — CID 70046021

About 1-N-[(2S)-1-[(2S)-2-[[2-(1,3-benzoxazol-2-yl)-1-hydroxy-3-methylbutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-4-N-propan-2-ylsulfonylbenzene-1,4-dicarboxamide

1-N-[(2S)-1-[(2S)-2-[[2-(1,3-benzoxazol-2-yl)-1-hydroxy-3-methylbutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-4-N-propan-2-ylsulfonylbenzene-1,4-dicarboxamide (PubChem CID 70046021) has the molecular formula C33H43N5O8S and a molecular weight of 669.80 g/mol. Its IUPAC name is 1-N-[(2S)-1-[(2S)-2-[[2-(1,3-benzoxazol-2-yl)-1-hydroxy-3-methylbutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-4-N-propan-2-ylsulfonylbenzene-1,4-dicarboxamide.

Molecular Properties

• Compound Name: 1-N-[(2S)-1-[(2S)-2-[[2-(1,3-benzoxazol-2-yl)-1-hydroxy-3-methylbutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-4-N-propan-2-ylsulfonylbenzene-1,4-dicarboxamide
• PubChem CID: 70046021
• Molecular Formula: C33H43N5O8S
• Molecular Weight: 669.80 g/mol
• Exact Mass: 669.28
• IUPAC Name: 1-N-[(2S)-1-[(2S)-2-[[2-(1,3-benzoxazol-2-yl)-1-hydroxy-3-methylbutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-4-N-propan-2-ylsulfonylbenzene-1,4-dicarboxamide
• SMILES: CC(C)[C@H](NC(=O)c1ccc(C(=O)NS(=O)(=O)C(C)C)cc1)C(=O)N1CCC[C@H]1C(=O)NC(CO)(c1nc2ccccc2o1)C(C)C
• InChI: InChI=1S/C33H43N5O8S/c1-19(2)27(35-28(40)22-13-15-23(16-14-22)29(41)37-47(44,45)21(5)6)31(43)38-17-9-11-25(38)30(42)36-33(18-39,20(3)4)32-34-24-10-7-8-12-26(24)46-32/h7-8,10,12-16,19-21,25,27,39H,9,11,17-18H2,1-6H3,(H,35,40)(H,36,42)(H,37,41)/t25-,27-,33?/m0/s1
• InChIKey: GRVOJVOCKNMISH-JXRZJXPDSA-N
• XLogP: 2.70
• TPSA: 188.01 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	669.80
LogP ≤ 5	2.70
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-N-[(2S)-1-[(2S)-2-[[2-(1,3-benzoxazol-2-yl)-1-hydroxy-3-methylbutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-4-N-propan-2-ylsulfonylbenzene-1,4-dicarboxamide?

The IUPAC name of 1-N-[(2S)-1-[(2S)-2-[[2-(1,3-benzoxazol-2-yl)-1-hydroxy-3-methylbutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-4-N-propan-2-ylsulfonylbenzene-1,4-dicarboxamide (CID 70046021) is 1-N-[(2S)-1-[(2S)-2-[[2-(1,3-benzoxazol-2-yl)-1-hydroxy-3-methylbutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-4-N-propan-2-ylsulfonylbenzene-1,4-dicarboxamide.

What is the SMILES notation for 1-N-[(2S)-1-[(2S)-2-[[2-(1,3-benzoxazol-2-yl)-1-hydroxy-3-methylbutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-4-N-propan-2-ylsulfonylbenzene-1,4-dicarboxamide?

The canonical SMILES for 1-N-[(2S)-1-[(2S)-2-[[2-(1,3-benzoxazol-2-yl)-1-hydroxy-3-methylbutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-4-N-propan-2-ylsulfonylbenzene-1,4-dicarboxamide is CC(C)[C@H](NC(=O)c1ccc(C(=O)NS(=O)(=O)C(C)C)cc1)C(=O)N1CCC[C@H]1C(=O)NC(CO)(c1nc2ccccc2o1)C(C)C.

What is the InChIKey of 1-N-[(2S)-1-[(2S)-2-[[2-(1,3-benzoxazol-2-yl)-1-hydroxy-3-methylbutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-4-N-propan-2-ylsulfonylbenzene-1,4-dicarboxamide?

The InChIKey is GRVOJVOCKNMISH-JXRZJXPDSA-N. The full InChI is InChI=1S/C33H43N5O8S/c1-19(2)27(35-28(40)22-13-15-23(16-14-22)29(41)37-47(44,45)21(5)6)31(43)38-17-9-11-25(38)30(42)36-33(18-39,20(3)4)32-34-24-10-7-8-12-26(24)46-32/h7-8,10,12-16,19-21,25,27,39H,9,11,17-18H2,1-6H3,(H,35,40)(H,36,42)(H,37,41)/t25-,27-,33?/m0/s1.

What are the key properties of 1-N-[(2S)-1-[(2S)-2-[[2-(1,3-benzoxazol-2-yl)-1-hydroxy-3-methylbutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-4-N-propan-2-ylsulfonylbenzene-1,4-dicarboxamide?

1-N-[(2S)-1-[(2S)-2-[[2-(1,3-benzoxazol-2-yl)-1-hydroxy-3-methylbutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-4-N-propan-2-ylsulfonylbenzene-1,4-dicarboxamide has a molecular weight of 669.80 g/mol, XLogP of 2.70, 12 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N-[(2S)-1-[(2S)-2-[[2-(1,3-benzoxazol-2-yl)-1-hydroxy-3-methylbutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-4-N-propan-2-ylsulfonylbenzene-1,4-dicarboxamide is sourced from PubChem (CID 70046021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).