methyl N-[(2S)-1-[(2S)-2-[6-[2-[2-[(2S)-1-(cyclohexylcarbamoyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C38H46N8O4 — CID 58348658

About methyl N-[(2S)-1-[(2S)-2-[6-[2-[2-[(2S)-1-(cyclohexylcarbamoyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-1-[(2S)-2-[6-[2-[2-[(2S)-1-(cyclohexylcarbamoyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 58348658) has the molecular formula C38H46N8O4 and a molecular weight of 678.84 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(2S)-2-[6-[2-[2-[(2S)-1-(cyclohexylcarbamoyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-1-[(2S)-2-[6-[2-[2-[(2S)-1-(cyclohexylcarbamoyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 58348658
• Molecular Formula: C38H46N8O4
• Molecular Weight: 678.84 g/mol
• Exact Mass: 678.36
• IUPAC Name: methyl N-[(2S)-1-[(2S)-2-[6-[2-[2-[(2S)-1-(cyclohexylcarbamoyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc2ccc(C#Cc3ccc4nc([C@@H]5CCCN5C(=O)NC5CCCCC5)[nH]c4c3)cc2[nH]1)C(C)C
• InChI: InChI=1S/C38H46N8O4/c1-23(2)33(44-38(49)50-3)36(47)45-19-7-11-31(45)34-40-27-17-15-24(21-29(27)42-34)13-14-25-16-18-28-30(22-25)43-35(41-28)32-12-8-20-46(32)37(48)39-26-9-5-4-6-10-26/h15-18,21-23,26,31-33H,4-12,19-20H2,1-3H3,(H,39,48)(H,40,42)(H,41,43)(H,44,49)/t31-,32-,33-/m0/s1
• InChIKey: QCGMEPQLBWPNSZ-ZDCRTTOTSA-N
• XLogP: 6.06
• TPSA: 148.34 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	678.84
LogP ≤ 5	6.06
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[(2S)-2-[6-[2-[2-[(2S)-1-(cyclohexylcarbamoyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[(2S)-1-[(2S)-2-[6-[2-[2-[(2S)-1-(cyclohexylcarbamoyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 58348658) is methyl N-[(2S)-1-[(2S)-2-[6-[2-[2-[(2S)-1-(cyclohexylcarbamoyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for methyl N-[(2S)-1-[(2S)-2-[6-[2-[2-[(2S)-1-(cyclohexylcarbamoyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[(2S)-1-[(2S)-2-[6-[2-[2-[(2S)-1-(cyclohexylcarbamoyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc2ccc(C#Cc3ccc4nc([C@@H]5CCCN5C(=O)NC5CCCCC5)[nH]c4c3)cc2[nH]1)C(C)C.

What is the InChIKey of methyl N-[(2S)-1-[(2S)-2-[6-[2-[2-[(2S)-1-(cyclohexylcarbamoyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is QCGMEPQLBWPNSZ-ZDCRTTOTSA-N. The full InChI is InChI=1S/C38H46N8O4/c1-23(2)33(44-38(49)50-3)36(47)45-19-7-11-31(45)34-40-27-17-15-24(21-29(27)42-34)13-14-25-16-18-28-30(22-25)43-35(41-28)32-12-8-20-46(32)37(48)39-26-9-5-4-6-10-26/h15-18,21-23,26,31-33H,4-12,19-20H2,1-3H3,(H,39,48)(H,40,42)(H,41,43)(H,44,49)/t31-,32-,33-/m0/s1.

What are the key properties of methyl N-[(2S)-1-[(2S)-2-[6-[2-[2-[(2S)-1-(cyclohexylcarbamoyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

methyl N-[(2S)-1-[(2S)-2-[6-[2-[2-[(2S)-1-(cyclohexylcarbamoyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 678.84 g/mol, XLogP of 6.06, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-1-[(2S)-2-[6-[2-[2-[(2S)-1-(cyclohexylcarbamoyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 58348658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).