[(2S)-1-[(2S)-2-[4-[3-[2-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]phenyl]-1H-imidazol-5-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid

C39H46N8O6 — CID 67346384

About [(2S)-1-[(2S)-2-[4-[3-[2-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]phenyl]-1H-imidazol-5-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid

[(2S)-1-[(2S)-2-[4-[3-[2-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]phenyl]-1H-imidazol-5-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid (PubChem CID 67346384) has the molecular formula C39H46N8O6 and a molecular weight of 722.85 g/mol. Its IUPAC name is [(2S)-1-[(2S)-2-[4-[3-[2-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]phenyl]-1H-imidazol-5-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid.

Molecular Properties

• Compound Name: [(2S)-1-[(2S)-2-[4-[3-[2-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]phenyl]-1H-imidazol-5-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid
• PubChem CID: 67346384
• Molecular Formula: C39H46N8O6
• Molecular Weight: 722.85 g/mol
• Exact Mass: 722.35
• IUPAC Name: [(2S)-1-[(2S)-2-[4-[3-[2-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]phenyl]-1H-imidazol-5-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid
• SMILES: COC(=O)N[C@H](C(=O)N1CCCC1c1nc2ccc(C#Cc3cccc(-c4nc[nH]c4[C@@H]4CCCN4C(=O)[C@@H](NC(=O)O)C(C)C)c3)cc2[nH]1)C(C)C
• InChI: InChI=1S/C39H46N8O6/c1-22(2)31(44-38(50)51)36(48)46-17-7-11-29(46)34-33(40-21-41-34)26-10-6-9-24(19-26)13-14-25-15-16-27-28(20-25)43-35(42-27)30-12-8-18-47(30)37(49)32(23(3)4)45-39(52)53-5/h6,9-10,15-16,19-23,29-32,44H,7-8,11-12,17-18H2,1-5H3,(H,40,41)(H,42,43)(H,45,52)(H,50,51)/t29-,30?,31-,32-/m0/s1
• InChIKey: FPJMCHBQZXTHGC-IPDPXPSLSA-N
• XLogP: 5.35
• TPSA: 185.64 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	722.85
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[(2S)-2-[4-[3-[2-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]phenyl]-1H-imidazol-5-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid?

The IUPAC name of [(2S)-1-[(2S)-2-[4-[3-[2-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]phenyl]-1H-imidazol-5-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid (CID 67346384) is [(2S)-1-[(2S)-2-[4-[3-[2-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]phenyl]-1H-imidazol-5-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid.

What is the SMILES notation for [(2S)-1-[(2S)-2-[4-[3-[2-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]phenyl]-1H-imidazol-5-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid?

The canonical SMILES for [(2S)-1-[(2S)-2-[4-[3-[2-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]phenyl]-1H-imidazol-5-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid is COC(=O)N[C@H](C(=O)N1CCCC1c1nc2ccc(C#Cc3cccc(-c4nc[nH]c4[C@@H]4CCCN4C(=O)[C@@H](NC(=O)O)C(C)C)c3)cc2[nH]1)C(C)C.

What is the InChIKey of [(2S)-1-[(2S)-2-[4-[3-[2-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]phenyl]-1H-imidazol-5-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid?

The InChIKey is FPJMCHBQZXTHGC-IPDPXPSLSA-N. The full InChI is InChI=1S/C39H46N8O6/c1-22(2)31(44-38(50)51)36(48)46-17-7-11-29(46)34-33(40-21-41-34)26-10-6-9-24(19-26)13-14-25-15-16-27-28(20-25)43-35(42-27)30-12-8-18-47(30)37(49)32(23(3)4)45-39(52)53-5/h6,9-10,15-16,19-23,29-32,44H,7-8,11-12,17-18H2,1-5H3,(H,40,41)(H,42,43)(H,45,52)(H,50,51)/t29-,30?,31-,32-/m0/s1.

What are the key properties of [(2S)-1-[(2S)-2-[4-[3-[2-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]phenyl]-1H-imidazol-5-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid?

[(2S)-1-[(2S)-2-[4-[3-[2-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]phenyl]-1H-imidazol-5-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid has a molecular weight of 722.85 g/mol, XLogP of 5.35, 9 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-[(2S)-2-[4-[3-[2-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]phenyl]-1H-imidazol-5-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid is sourced from PubChem (CID 67346384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).