methyl N-[1-[2-[6-[5-[2-[1-[2-[[amino(methoxy)methylidene]amino]-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1-[4-(1,1-difluoropropyl)phenyl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C49H62F2N10O5 — CID 91580162

About methyl N-[1-[2-[6-[5-[2-[1-[2-[[amino(methoxy)methylidene]amino]-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1-[4-(1,1-difluoropropyl)phenyl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[1-[2-[6-[5-[2-[1-[2-[[amino(methoxy)methylidene]amino]-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1-[4-(1,1-difluoropropyl)phenyl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 91580162) has the molecular formula C49H62F2N10O5 and a molecular weight of 909.10 g/mol. Its IUPAC name is methyl N-[1-[2-[6-[5-[2-[1-[2-[[amino(methoxy)methylidene]amino]-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1-[4-(1,1-difluoropropyl)phenyl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[1-[2-[6-[5-[2-[1-[2-[[amino(methoxy)methylidene]amino]-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1-[4-(1,1-difluoropropyl)phenyl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 91580162
• Molecular Formula: C49H62F2N10O5
• Molecular Weight: 909.10 g/mol
• Exact Mass: 908.49
• IUPAC Name: methyl N-[1-[2-[6-[5-[2-[1-[2-[[amino(methoxy)methylidene]amino]-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1-[4-(1,1-difluoropropyl)phenyl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: CCC(F)(F)c1ccc(N2C(c3ccc4nc(C5CCCN5C(=O)C(/N=C(/N)OC)C(C)C)[nH]c4c3)CCC2c2ccc3nc(C4CCCN4C(=O)C(NC(=O)OC)C(C)C)[nH]c3c2)cc1
• InChI: InChI=1S/C49H62F2N10O5/c1-8-49(50,51)31-15-17-32(18-16-31)61-37(29-13-19-33-35(25-29)55-43(53-33)39-11-9-23-59(39)45(62)41(27(2)3)57-47(52)65-6)21-22-38(61)30-14-20-34-36(26-30)56-44(54-34)40-12-10-24-60(40)46(63)42(28(4)5)58-48(64)66-7/h13-20,25-28,37-42H,8-12,21-24H2,1-7H3,(H2,52,57)(H,53,55)(H,54,56)(H,58,64)
• InChIKey: KUULDRXIWHXIKV-UHFFFAOYSA-N
• XLogP: 8.72
• TPSA: 187.16 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	909.10
LogP ≤ 5	8.72
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl N-[1-[2-[6-[5-[2-[1-[2-[[amino(methoxy)methylidene]amino]-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1-[4-(1,1-difluoropropyl)phenyl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[1-[2-[6-[5-[2-[1-[2-[[amino(methoxy)methylidene]amino]-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1-[4-(1,1-difluoropropyl)phenyl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 91580162) is methyl N-[1-[2-[6-[5-[2-[1-[2-[[amino(methoxy)methylidene]amino]-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1-[4-(1,1-difluoropropyl)phenyl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for methyl N-[1-[2-[6-[5-[2-[1-[2-[[amino(methoxy)methylidene]amino]-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1-[4-(1,1-difluoropropyl)phenyl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[1-[2-[6-[5-[2-[1-[2-[[amino(methoxy)methylidene]amino]-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1-[4-(1,1-difluoropropyl)phenyl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is CCC(F)(F)c1ccc(N2C(c3ccc4nc(C5CCCN5C(=O)C(/N=C(/N)OC)C(C)C)[nH]c4c3)CCC2c2ccc3nc(C4CCCN4C(=O)C(NC(=O)OC)C(C)C)[nH]c3c2)cc1.

What is the InChIKey of methyl N-[1-[2-[6-[5-[2-[1-[2-[[amino(methoxy)methylidene]amino]-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1-[4-(1,1-difluoropropyl)phenyl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is KUULDRXIWHXIKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H62F2N10O5/c1-8-49(50,51)31-15-17-32(18-16-31)61-37(29-13-19-33-35(25-29)55-43(53-33)39-11-9-23-59(39)45(62)41(27(2)3)57-47(52)65-6)21-22-38(61)30-14-20-34-36(26-30)56-44(54-34)40-12-10-24-60(40)46(63)42(28(4)5)58-48(64)66-7/h13-20,25-28,37-42H,8-12,21-24H2,1-7H3,(H2,52,57)(H,53,55)(H,54,56)(H,58,64).

What are the key properties of methyl N-[1-[2-[6-[5-[2-[1-[2-[[amino(methoxy)methylidene]amino]-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1-[4-(1,1-difluoropropyl)phenyl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

methyl N-[1-[2-[6-[5-[2-[1-[2-[[amino(methoxy)methylidene]amino]-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1-[4-(1,1-difluoropropyl)phenyl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 909.10 g/mol, XLogP of 8.72, 13 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[1-[2-[6-[5-[2-[1-[2-[[amino(methoxy)methylidene]amino]-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1-[4-(1,1-difluoropropyl)phenyl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 91580162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).