N-[(2S)-1-[(2S)-2-[4-[4-[4-[2-[1-[(2S)-2-(methanesulfonamido)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]methanesulfonamide

C39H51N7O6S2 — CID 58490547

About N-[(2S)-1-[(2S)-2-[4-[4-[4-[2-[1-[(2S)-2-(methanesulfonamido)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]methanesulfonamide

N-[(2S)-1-[(2S)-2-[4-[4-[4-[2-[1-[(2S)-2-(methanesulfonamido)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]methanesulfonamide (PubChem CID 58490547) has the molecular formula C39H51N7O6S2 and a molecular weight of 778.01 g/mol. Its IUPAC name is N-[(2S)-1-[(2S)-2-[4-[4-[4-[2-[1-[(2S)-2-(methanesulfonamido)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]methanesulfonamide.

Molecular Properties

• Compound Name: N-[(2S)-1-[(2S)-2-[4-[4-[4-[2-[1-[(2S)-2-(methanesulfonamido)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]methanesulfonamide
• PubChem CID: 58490547
• Molecular Formula: C39H51N7O6S2
• Molecular Weight: 778.01 g/mol
• Exact Mass: 777.33
• IUPAC Name: N-[(2S)-1-[(2S)-2-[4-[4-[4-[2-[1-[(2S)-2-(methanesulfonamido)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]methanesulfonamide
• SMILES: CC(C)[C@H](NS(C)(=O)=O)C(=O)N1CCCC1c1ncc(-c2ccc(-c3ccc(C4=CN=C([C@@H]5CCCN5C(=O)[C@@H](NS(C)(=O)=O)C(C)C)C4)cc3)cc2)[nH]1
• InChI: InChI=1S/C39H51N7O6S2/c1-24(2)35(43-53(5,49)50)38(47)45-19-7-9-33(45)31-21-30(22-40-31)28-13-11-26(12-14-28)27-15-17-29(18-16-27)32-23-41-37(42-32)34-10-8-20-46(34)39(48)36(25(3)4)44-54(6,51)52/h11-18,22-25,33-36,43-44H,7-10,19-21H2,1-6H3,(H,41,42)/t33-,34?,35-,36-/m0/s1
• InChIKey: FDZLMQNBRZAZST-PRABGMNFSA-N
• XLogP: 4.73
• TPSA: 174.00 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	778.01
LogP ≤ 5	4.73
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[(2S)-2-[4-[4-[4-[2-[1-[(2S)-2-(methanesulfonamido)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]methanesulfonamide?

The IUPAC name of N-[(2S)-1-[(2S)-2-[4-[4-[4-[2-[1-[(2S)-2-(methanesulfonamido)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]methanesulfonamide (CID 58490547) is N-[(2S)-1-[(2S)-2-[4-[4-[4-[2-[1-[(2S)-2-(methanesulfonamido)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]methanesulfonamide.

What is the SMILES notation for N-[(2S)-1-[(2S)-2-[4-[4-[4-[2-[1-[(2S)-2-(methanesulfonamido)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]methanesulfonamide?

The canonical SMILES for N-[(2S)-1-[(2S)-2-[4-[4-[4-[2-[1-[(2S)-2-(methanesulfonamido)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]methanesulfonamide is CC(C)[C@H](NS(C)(=O)=O)C(=O)N1CCCC1c1ncc(-c2ccc(-c3ccc(C4=CN=C([C@@H]5CCCN5C(=O)[C@@H](NS(C)(=O)=O)C(C)C)C4)cc3)cc2)[nH]1.

What is the InChIKey of N-[(2S)-1-[(2S)-2-[4-[4-[4-[2-[1-[(2S)-2-(methanesulfonamido)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]methanesulfonamide?

The InChIKey is FDZLMQNBRZAZST-PRABGMNFSA-N. The full InChI is InChI=1S/C39H51N7O6S2/c1-24(2)35(43-53(5,49)50)38(47)45-19-7-9-33(45)31-21-30(22-40-31)28-13-11-26(12-14-28)27-15-17-29(18-16-27)32-23-41-37(42-32)34-10-8-20-46(34)39(48)36(25(3)4)44-54(6,51)52/h11-18,22-25,33-36,43-44H,7-10,19-21H2,1-6H3,(H,41,42)/t33-,34?,35-,36-/m0/s1.

What are the key properties of N-[(2S)-1-[(2S)-2-[4-[4-[4-[2-[1-[(2S)-2-(methanesulfonamido)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]methanesulfonamide?

N-[(2S)-1-[(2S)-2-[4-[4-[4-[2-[1-[(2S)-2-(methanesulfonamido)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]methanesulfonamide has a molecular weight of 778.01 g/mol, XLogP of 4.73, 13 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-[(2S)-2-[4-[4-[4-[2-[1-[(2S)-2-(methanesulfonamido)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]methanesulfonamide is sourced from PubChem (CID 58490547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).