methyl N-[(2S,3R)-3-hydroxy-1-[(2S)-2-[6-[2-[4-[2-[(2S)-1-[(2S,3R)-3-hydroxy-2-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]ethynyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate

C38H44N6O6 — CID 58421409

About methyl N-[(2S,3R)-3-hydroxy-1-[(2S)-2-[6-[2-[4-[2-[(2S)-1-[(2S,3R)-3-hydroxy-2-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]ethynyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate

methyl N-[(2S,3R)-3-hydroxy-1-[(2S)-2-[6-[2-[4-[2-[(2S)-1-[(2S,3R)-3-hydroxy-2-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]ethynyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate (PubChem CID 58421409) has the molecular formula C38H44N6O6 and a molecular weight of 680.81 g/mol. Its IUPAC name is methyl N-[(2S,3R)-3-hydroxy-1-[(2S)-2-[6-[2-[4-[2-[(2S)-1-[(2S,3R)-3-hydroxy-2-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]ethynyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S,3R)-3-hydroxy-1-[(2S)-2-[6-[2-[4-[2-[(2S)-1-[(2S,3R)-3-hydroxy-2-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]ethynyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate
• PubChem CID: 58421409
• Molecular Formula: C38H44N6O6
• Molecular Weight: 680.81 g/mol
• Exact Mass: 680.33
• IUPAC Name: methyl N-[(2S,3R)-3-hydroxy-1-[(2S)-2-[6-[2-[4-[2-[(2S)-1-[(2S,3R)-3-hydroxy-2-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]ethynyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]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@@H](C)O)C4)cc3)cc2[nH]1)[C@@H](C)O
• InChI: InChI=1S/C38H44N6O6/c1-22(23(2)45)36(47)43-17-5-7-32(43)31-20-28(21-39-31)27-14-11-25(12-15-27)9-10-26-13-16-29-30(19-26)41-35(40-29)33-8-6-18-44(33)37(48)34(24(3)46)42-38(49)50-4/h11-16,19,21-24,32-34,45-46H,5-8,17-18,20H2,1-4H3,(H,40,41)(H,42,49)/t22-,23+,24+,32-,33-,34-/m0/s1
• InChIKey: KUNUBKYTMSPOEO-MZOXROSHSA-N
• XLogP: 3.93
• TPSA: 160.45 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	680.81
LogP ≤ 5	3.93
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S,3R)-3-hydroxy-1-[(2S)-2-[6-[2-[4-[2-[(2S)-1-[(2S,3R)-3-hydroxy-2-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]ethynyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[(2S,3R)-3-hydroxy-1-[(2S)-2-[6-[2-[4-[2-[(2S)-1-[(2S,3R)-3-hydroxy-2-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]ethynyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate (CID 58421409) is methyl N-[(2S,3R)-3-hydroxy-1-[(2S)-2-[6-[2-[4-[2-[(2S)-1-[(2S,3R)-3-hydroxy-2-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]ethynyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate.

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

The canonical SMILES for methyl N-[(2S,3R)-3-hydroxy-1-[(2S)-2-[6-[2-[4-[2-[(2S)-1-[(2S,3R)-3-hydroxy-2-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]ethynyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]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@@H](C)O)C4)cc3)cc2[nH]1)[C@@H](C)O.

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

The InChIKey is KUNUBKYTMSPOEO-MZOXROSHSA-N. The full InChI is InChI=1S/C38H44N6O6/c1-22(23(2)45)36(47)43-17-5-7-32(43)31-20-28(21-39-31)27-14-11-25(12-15-27)9-10-26-13-16-29-30(19-26)41-35(40-29)33-8-6-18-44(33)37(48)34(24(3)46)42-38(49)50-4/h11-16,19,21-24,32-34,45-46H,5-8,17-18,20H2,1-4H3,(H,40,41)(H,42,49)/t22-,23+,24+,32-,33-,34-/m0/s1.

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

methyl N-[(2S,3R)-3-hydroxy-1-[(2S)-2-[6-[2-[4-[2-[(2S)-1-[(2S,3R)-3-hydroxy-2-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]ethynyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate has a molecular weight of 680.81 g/mol, XLogP of 3.93, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S,3R)-3-hydroxy-1-[(2S)-2-[6-[2-[4-[2-[(2S)-1-[(2S,3R)-3-hydroxy-2-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]ethynyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 58421409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).