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

C39H47N7O6 — CID 58348677

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

methyl N-[(2S)-1-[(2S)-2-[6-[2-[2-[(2R)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]-3H-indol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 58348677) has the molecular formula C39H47N7O6 and a molecular weight of 709.85 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(2S)-2-[6-[2-[2-[(2R)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]-3H-indol-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-[(2R)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]-3H-indol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 58348677
• Molecular Formula: C39H47N7O6
• Molecular Weight: 709.85 g/mol
• Exact Mass: 709.36
• IUPAC Name: methyl N-[(2S)-1-[(2S)-2-[6-[2-[2-[(2R)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]-3H-indol-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#Cc3ccc4c(c3)N=C([C@@H]3CCCN3C(=O)[C@@H](NC(=O)OC)C(C)C)C4)cc2[nH]1)C(C)C
• InChI: InChI=1S/C39H47N7O6/c1-22(2)33(43-38(49)51-5)36(47)45-17-7-9-31(45)30-21-26-15-13-24(19-28(26)40-30)11-12-25-14-16-27-29(20-25)42-35(41-27)32-10-8-18-46(32)37(48)34(23(3)4)44-39(50)52-6/h13-16,19-20,22-23,31-34H,7-10,17-18,21H2,1-6H3,(H,41,42)(H,43,49)(H,44,50)/t31-,32+,33-,34-/m0/s1
• InChIKey: ISMCYGZOJHBBIO-HWFRFQLBSA-N
• XLogP: 5.01
• TPSA: 158.32 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	709.85
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	3
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)-1-[(2S)-2-[6-[2-[2-[(2R)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]-3H-indol-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-[(2R)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]-3H-indol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 58348677) is methyl N-[(2S)-1-[(2S)-2-[6-[2-[2-[(2R)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]-3H-indol-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-[(2R)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]-3H-indol-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-[(2R)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]-3H-indol-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#Cc3ccc4c(c3)N=C([C@@H]3CCCN3C(=O)[C@@H](NC(=O)OC)C(C)C)C4)cc2[nH]1)C(C)C.

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

The InChIKey is ISMCYGZOJHBBIO-HWFRFQLBSA-N. The full InChI is InChI=1S/C39H47N7O6/c1-22(2)33(43-38(49)51-5)36(47)45-17-7-9-31(45)30-21-26-15-13-24(19-28(26)40-30)11-12-25-14-16-27-29(20-25)42-35(41-27)32-10-8-18-46(32)37(48)34(23(3)4)44-39(50)52-6/h13-16,19-20,22-23,31-34H,7-10,17-18,21H2,1-6H3,(H,41,42)(H,43,49)(H,44,50)/t31-,32+,33-,34-/m0/s1.

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

methyl N-[(2S)-1-[(2S)-2-[6-[2-[2-[(2R)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]-3H-indol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 709.85 g/mol, XLogP of 5.01, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-1-[(2S)-2-[6-[2-[2-[(2R)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]-3H-indol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 58348677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).