N-[(1S)-1-cyclohexyl-2-[[(2S)-1-[(2S,4R)-2-[[(4S)-2-(cyclopropylamino)-3-oxoheptan-4-yl]carbamoyl]-4-[4-(methylsulfamoyl)phenoxy]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]pyrazine-2-carboxamide

C41H60N8O8S — CID 70340640

About N-[(1S)-1-cyclohexyl-2-[[(2S)-1-[(2S,4R)-2-[[(4S)-2-(cyclopropylamino)-3-oxoheptan-4-yl]carbamoyl]-4-[4-(methylsulfamoyl)phenoxy]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]pyrazine-2-carboxamide

N-[(1S)-1-cyclohexyl-2-[[(2S)-1-[(2S,4R)-2-[[(4S)-2-(cyclopropylamino)-3-oxoheptan-4-yl]carbamoyl]-4-[4-(methylsulfamoyl)phenoxy]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]pyrazine-2-carboxamide (PubChem CID 70340640) has the molecular formula C41H60N8O8S and a molecular weight of 825.05 g/mol. Its IUPAC name is N-[(1S)-1-cyclohexyl-2-[[(2S)-1-[(2S,4R)-2-[[(4S)-2-(cyclopropylamino)-3-oxoheptan-4-yl]carbamoyl]-4-[4-(methylsulfamoyl)phenoxy]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]pyrazine-2-carboxamide.

Molecular Properties

• Compound Name: N-[(1S)-1-cyclohexyl-2-[[(2S)-1-[(2S,4R)-2-[[(4S)-2-(cyclopropylamino)-3-oxoheptan-4-yl]carbamoyl]-4-[4-(methylsulfamoyl)phenoxy]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]pyrazine-2-carboxamide
• PubChem CID: 70340640
• Molecular Formula: C41H60N8O8S
• Molecular Weight: 825.05 g/mol
• Exact Mass: 824.43
• IUPAC Name: N-[(1S)-1-cyclohexyl-2-[[(2S)-1-[(2S,4R)-2-[[(4S)-2-(cyclopropylamino)-3-oxoheptan-4-yl]carbamoyl]-4-[4-(methylsulfamoyl)phenoxy]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]pyrazine-2-carboxamide
• SMILES: CCC[C@H](NC(=O)[C@@H]1C[C@@H](Oc2ccc(S(=O)(=O)NC)cc2)CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)c1cnccn1)C1CCCCC1)C(C)(C)C)C(=O)C(C)NC1CC1
• InChI: InChI=1S/C41H60N8O8S/c1-7-11-31(35(50)25(2)45-27-14-15-27)46-38(52)33-22-29(57-28-16-18-30(19-17-28)58(55,56)42-6)24-49(33)40(54)36(41(3,4)5)48-39(53)34(26-12-9-8-10-13-26)47-37(51)32-23-43-20-21-44-32/h16-21,23,25-27,29,31,33-34,36,42,45H,7-15,22,24H2,1-6H3,(H,46,52)(H,47,51)(H,48,53)/t25?,29-,31+,33+,34+,36-/m1/s1
• InChIKey: LVJCEKWWJQYTHH-DKXYIIQJSA-N
• XLogP: 2.64
• TPSA: 217.89 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 18
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	825.05
LogP ≤ 5	2.64
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-cyclohexyl-2-[[(2S)-1-[(2S,4R)-2-[[(4S)-2-(cyclopropylamino)-3-oxoheptan-4-yl]carbamoyl]-4-[4-(methylsulfamoyl)phenoxy]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]pyrazine-2-carboxamide?

The IUPAC name of N-[(1S)-1-cyclohexyl-2-[[(2S)-1-[(2S,4R)-2-[[(4S)-2-(cyclopropylamino)-3-oxoheptan-4-yl]carbamoyl]-4-[4-(methylsulfamoyl)phenoxy]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]pyrazine-2-carboxamide (CID 70340640) is N-[(1S)-1-cyclohexyl-2-[[(2S)-1-[(2S,4R)-2-[[(4S)-2-(cyclopropylamino)-3-oxoheptan-4-yl]carbamoyl]-4-[4-(methylsulfamoyl)phenoxy]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]pyrazine-2-carboxamide.

What is the SMILES notation for N-[(1S)-1-cyclohexyl-2-[[(2S)-1-[(2S,4R)-2-[[(4S)-2-(cyclopropylamino)-3-oxoheptan-4-yl]carbamoyl]-4-[4-(methylsulfamoyl)phenoxy]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]pyrazine-2-carboxamide?

The canonical SMILES for N-[(1S)-1-cyclohexyl-2-[[(2S)-1-[(2S,4R)-2-[[(4S)-2-(cyclopropylamino)-3-oxoheptan-4-yl]carbamoyl]-4-[4-(methylsulfamoyl)phenoxy]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]pyrazine-2-carboxamide is CCC[C@H](NC(=O)[C@@H]1C[C@@H](Oc2ccc(S(=O)(=O)NC)cc2)CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)c1cnccn1)C1CCCCC1)C(C)(C)C)C(=O)C(C)NC1CC1.

What is the InChIKey of N-[(1S)-1-cyclohexyl-2-[[(2S)-1-[(2S,4R)-2-[[(4S)-2-(cyclopropylamino)-3-oxoheptan-4-yl]carbamoyl]-4-[4-(methylsulfamoyl)phenoxy]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]pyrazine-2-carboxamide?

The InChIKey is LVJCEKWWJQYTHH-DKXYIIQJSA-N. The full InChI is InChI=1S/C41H60N8O8S/c1-7-11-31(35(50)25(2)45-27-14-15-27)46-38(52)33-22-29(57-28-16-18-30(19-17-28)58(55,56)42-6)24-49(33)40(54)36(41(3,4)5)48-39(53)34(26-12-9-8-10-13-26)47-37(51)32-23-43-20-21-44-32/h16-21,23,25-27,29,31,33-34,36,42,45H,7-15,22,24H2,1-6H3,(H,46,52)(H,47,51)(H,48,53)/t25?,29-,31+,33+,34+,36-/m1/s1.

What are the key properties of N-[(1S)-1-cyclohexyl-2-[[(2S)-1-[(2S,4R)-2-[[(4S)-2-(cyclopropylamino)-3-oxoheptan-4-yl]carbamoyl]-4-[4-(methylsulfamoyl)phenoxy]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]pyrazine-2-carboxamide?

N-[(1S)-1-cyclohexyl-2-[[(2S)-1-[(2S,4R)-2-[[(4S)-2-(cyclopropylamino)-3-oxoheptan-4-yl]carbamoyl]-4-[4-(methylsulfamoyl)phenoxy]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]pyrazine-2-carboxamide has a molecular weight of 825.05 g/mol, XLogP of 2.64, 18 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-1-cyclohexyl-2-[[(2S)-1-[(2S,4R)-2-[[(4S)-2-(cyclopropylamino)-3-oxoheptan-4-yl]carbamoyl]-4-[4-(methylsulfamoyl)phenoxy]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]pyrazine-2-carboxamide is sourced from PubChem (CID 70340640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).