methyl N-[(1S)-1-cyclopropyl-2-[(2S)-2-[6-[2-[4-[2-[(2S)-1-[(2S)-2,3-dimethylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]ethynyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate

C40H46N6O4 — CID 58421346

About methyl N-[(1S)-1-cyclopropyl-2-[(2S)-2-[6-[2-[4-[2-[(2S)-1-[(2S)-2,3-dimethylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]ethynyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate

methyl N-[(1S)-1-cyclopropyl-2-[(2S)-2-[6-[2-[4-[2-[(2S)-1-[(2S)-2,3-dimethylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]ethynyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate (PubChem CID 58421346) has the molecular formula C40H46N6O4 and a molecular weight of 674.85 g/mol. Its IUPAC name is methyl N-[(1S)-1-cyclopropyl-2-[(2S)-2-[6-[2-[4-[2-[(2S)-1-[(2S)-2,3-dimethylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]ethynyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(1S)-1-cyclopropyl-2-[(2S)-2-[6-[2-[4-[2-[(2S)-1-[(2S)-2,3-dimethylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]ethynyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate
• PubChem CID: 58421346
• Molecular Formula: C40H46N6O4
• Molecular Weight: 674.85 g/mol
• Exact Mass: 674.36
• IUPAC Name: methyl N-[(1S)-1-cyclopropyl-2-[(2S)-2-[6-[2-[4-[2-[(2S)-1-[(2S)-2,3-dimethylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]ethynyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate
• SMILES: COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc2ccc(C#Cc3ccc(C4=CN=C([C@@H]5CCCN5C(=O)[C@@H](C)C(C)C)C4)cc3)cc2[nH]1)C1CC1
• InChI: InChI=1S/C40H46N6O4/c1-24(2)25(3)38(47)45-19-5-7-34(45)33-22-30(23-41-33)28-14-11-26(12-15-28)9-10-27-13-18-31-32(21-27)43-37(42-31)35-8-6-20-46(35)39(48)36(29-16-17-29)44-40(49)50-4/h11-15,18,21,23-25,29,34-36H,5-8,16-17,19-20,22H2,1-4H3,(H,42,43)(H,44,49)/t25-,34-,35-,36-/m0/s1
• InChIKey: QQAPRCKWDXJYAA-FAJPYDRTSA-N
• XLogP: 6.23
• TPSA: 119.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	674.85
LogP ≤ 5	6.23
H-Bond Donors ≤ 5	2
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-[(1S)-1-cyclopropyl-2-[(2S)-2-[6-[2-[4-[2-[(2S)-1-[(2S)-2,3-dimethylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]ethynyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate?

The IUPAC name of methyl N-[(1S)-1-cyclopropyl-2-[(2S)-2-[6-[2-[4-[2-[(2S)-1-[(2S)-2,3-dimethylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]ethynyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate (CID 58421346) is methyl N-[(1S)-1-cyclopropyl-2-[(2S)-2-[6-[2-[4-[2-[(2S)-1-[(2S)-2,3-dimethylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]ethynyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate.

What is the SMILES notation for methyl N-[(1S)-1-cyclopropyl-2-[(2S)-2-[6-[2-[4-[2-[(2S)-1-[(2S)-2,3-dimethylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]ethynyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate?

The canonical SMILES for methyl N-[(1S)-1-cyclopropyl-2-[(2S)-2-[6-[2-[4-[2-[(2S)-1-[(2S)-2,3-dimethylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]ethynyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate is COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc2ccc(C#Cc3ccc(C4=CN=C([C@@H]5CCCN5C(=O)[C@@H](C)C(C)C)C4)cc3)cc2[nH]1)C1CC1.

What is the InChIKey of methyl N-[(1S)-1-cyclopropyl-2-[(2S)-2-[6-[2-[4-[2-[(2S)-1-[(2S)-2,3-dimethylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]ethynyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate?

The InChIKey is QQAPRCKWDXJYAA-FAJPYDRTSA-N. The full InChI is InChI=1S/C40H46N6O4/c1-24(2)25(3)38(47)45-19-5-7-34(45)33-22-30(23-41-33)28-14-11-26(12-15-28)9-10-27-13-18-31-32(21-27)43-37(42-31)35-8-6-20-46(35)39(48)36(29-16-17-29)44-40(49)50-4/h11-15,18,21,23-25,29,34-36H,5-8,16-17,19-20,22H2,1-4H3,(H,42,43)(H,44,49)/t25-,34-,35-,36-/m0/s1.

What are the key properties of methyl N-[(1S)-1-cyclopropyl-2-[(2S)-2-[6-[2-[4-[2-[(2S)-1-[(2S)-2,3-dimethylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]ethynyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate?

methyl N-[(1S)-1-cyclopropyl-2-[(2S)-2-[6-[2-[4-[2-[(2S)-1-[(2S)-2,3-dimethylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]ethynyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate has a molecular weight of 674.85 g/mol, XLogP of 6.23, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(1S)-1-cyclopropyl-2-[(2S)-2-[6-[2-[4-[2-[(2S)-1-[(2S)-2,3-dimethylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]ethynyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate is sourced from PubChem (CID 58421346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).