N-[(2S)-1-[(2S)-2-[6-[4-[2-[(2S)-1-[(2S)-2-acetamido-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]acetamide

C42H50N8O4 — CID 52917717

About N-[(2S)-1-[(2S)-2-[6-[4-[2-[(2S)-1-[(2S)-2-acetamido-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]acetamide

N-[(2S)-1-[(2S)-2-[6-[4-[2-[(2S)-1-[(2S)-2-acetamido-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]acetamide (PubChem CID 52917717) has the molecular formula C42H50N8O4 and a molecular weight of 730.91 g/mol. Its IUPAC name is N-[(2S)-1-[(2S)-2-[6-[4-[2-[(2S)-1-[(2S)-2-acetamido-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]acetamide.

Molecular Properties

• Compound Name: N-[(2S)-1-[(2S)-2-[6-[4-[2-[(2S)-1-[(2S)-2-acetamido-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]acetamide
• PubChem CID: 52917717
• Molecular Formula: C42H50N8O4
• Molecular Weight: 730.91 g/mol
• Exact Mass: 730.40
• IUPAC Name: N-[(2S)-1-[(2S)-2-[6-[4-[2-[(2S)-1-[(2S)-2-acetamido-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]acetamide
• SMILES: CC(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc2ccc(-c3ccc(-c4ccc5nc([C@@H]6CCCN6C(=O)[C@@H](NC(C)=O)C(C)C)[nH]c5c4)cc3)cc2[nH]1)C(C)C
• InChI: InChI=1S/C42H50N8O4/c1-23(2)37(43-25(5)51)41(53)49-19-7-9-35(49)39-45-31-17-15-29(21-33(31)47-39)27-11-13-28(14-12-27)30-16-18-32-34(22-30)48-40(46-32)36-10-8-20-50(36)42(54)38(24(3)4)44-26(6)52/h11-18,21-24,35-38H,7-10,19-20H2,1-6H3,(H,43,51)(H,44,52)(H,45,47)(H,46,48)/t35-,36-,37-,38-/m0/s1
• InChIKey: OFXIEGGWMDFHBR-ZQWQDMLBSA-N
• XLogP: 6.42
• TPSA: 156.18 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	730.91
LogP ≤ 5	6.42
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[(2S)-2-[6-[4-[2-[(2S)-1-[(2S)-2-acetamido-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]acetamide?

The IUPAC name of N-[(2S)-1-[(2S)-2-[6-[4-[2-[(2S)-1-[(2S)-2-acetamido-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]acetamide (CID 52917717) is N-[(2S)-1-[(2S)-2-[6-[4-[2-[(2S)-1-[(2S)-2-acetamido-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]acetamide.

What is the SMILES notation for N-[(2S)-1-[(2S)-2-[6-[4-[2-[(2S)-1-[(2S)-2-acetamido-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]acetamide?

The canonical SMILES for N-[(2S)-1-[(2S)-2-[6-[4-[2-[(2S)-1-[(2S)-2-acetamido-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]acetamide is CC(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc2ccc(-c3ccc(-c4ccc5nc([C@@H]6CCCN6C(=O)[C@@H](NC(C)=O)C(C)C)[nH]c5c4)cc3)cc2[nH]1)C(C)C.

What is the InChIKey of N-[(2S)-1-[(2S)-2-[6-[4-[2-[(2S)-1-[(2S)-2-acetamido-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]acetamide?

The InChIKey is OFXIEGGWMDFHBR-ZQWQDMLBSA-N. The full InChI is InChI=1S/C42H50N8O4/c1-23(2)37(43-25(5)51)41(53)49-19-7-9-35(49)39-45-31-17-15-29(21-33(31)47-39)27-11-13-28(14-12-27)30-16-18-32-34(22-30)48-40(46-32)36-10-8-20-50(36)42(54)38(24(3)4)44-26(6)52/h11-18,21-24,35-38H,7-10,19-20H2,1-6H3,(H,43,51)(H,44,52)(H,45,47)(H,46,48)/t35-,36-,37-,38-/m0/s1.

What are the key properties of N-[(2S)-1-[(2S)-2-[6-[4-[2-[(2S)-1-[(2S)-2-acetamido-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]acetamide?

N-[(2S)-1-[(2S)-2-[6-[4-[2-[(2S)-1-[(2S)-2-acetamido-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]acetamide has a molecular weight of 730.91 g/mol, XLogP of 6.42, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-[(2S)-2-[6-[4-[2-[(2S)-1-[(2S)-2-acetamido-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]acetamide is sourced from PubChem (CID 52917717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).