tert-butyl N-[1-[2-[[6-fluoro-2-[6-fluoro-3-[[1-(2-formamido-3-methoxybutanoyl)pyrrolidin-2-yl]methyl]-1H-indol-2-yl]-1H-indol-3-yl]methyl]pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate;2-methoxy-2-methylpropane

C47H66F2N6O8 — CID 143618726

About tert-butyl N-[1-[2-[[6-fluoro-2-[6-fluoro-3-[[1-(2-formamido-3-methoxybutanoyl)pyrrolidin-2-yl]methyl]-1H-indol-2-yl]-1H-indol-3-yl]methyl]pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate;2-methoxy-2-methylpropane

tert-butyl N-[1-[2-[[6-fluoro-2-[6-fluoro-3-[[1-(2-formamido-3-methoxybutanoyl)pyrrolidin-2-yl]methyl]-1H-indol-2-yl]-1H-indol-3-yl]methyl]pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate;2-methoxy-2-methylpropane (PubChem CID 143618726) has the molecular formula C47H66F2N6O8 and a molecular weight of 881.08 g/mol. Its IUPAC name is tert-butyl N-[1-[2-[[6-fluoro-2-[6-fluoro-3-[[1-(2-formamido-3-methoxybutanoyl)pyrrolidin-2-yl]methyl]-1H-indol-2-yl]-1H-indol-3-yl]methyl]pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate;2-methoxy-2-methylpropane.

Molecular Properties

• Compound Name: tert-butyl N-[1-[2-[[6-fluoro-2-[6-fluoro-3-[[1-(2-formamido-3-methoxybutanoyl)pyrrolidin-2-yl]methyl]-1H-indol-2-yl]-1H-indol-3-yl]methyl]pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate;2-methoxy-2-methylpropane
• PubChem CID: 143618726
• Molecular Formula: C47H66F2N6O8
• Molecular Weight: 881.08 g/mol
• Exact Mass: 880.49
• IUPAC Name: tert-butyl N-[1-[2-[[6-fluoro-2-[6-fluoro-3-[[1-(2-formamido-3-methoxybutanoyl)pyrrolidin-2-yl]methyl]-1H-indol-2-yl]-1H-indol-3-yl]methyl]pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate;2-methoxy-2-methylpropane
• SMILES: COC(C)(C)C.COC(C)C(NC=O)C(=O)N1CCCC1Cc1c(-c2[nH]c3cc(F)ccc3c2CC2CCCN2C(=O)C(NC(=O)OC(C)(C)C)C(C)OC)[nH]c2cc(F)ccc12
• InChI: InChI=1S/C42H54F2N6O7.C5H12O/c1-23(55-6)35(45-22-51)39(52)49-16-8-10-27(49)20-31-29-14-12-25(43)18-33(29)46-37(31)38-32(30-15-13-26(44)19-34(30)47-38)21-28-11-9-17-50(28)40(53)36(24(2)56-7)48-41(54)57-42(3,4)5;1-5(2,3)6-4/h12-15,18-19,22-24,27-28,35-36,46-47H,8-11,16-17,20-21H2,1-7H3,(H,45,51)(H,48,54);1-4H3
• InChIKey: CHGNJMDZRHELMP-UHFFFAOYSA-N
• XLogP: 7.17
• TPSA: 167.32 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	881.08
LogP ≤ 5	7.17
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[2-[[6-fluoro-2-[6-fluoro-3-[[1-(2-formamido-3-methoxybutanoyl)pyrrolidin-2-yl]methyl]-1H-indol-2-yl]-1H-indol-3-yl]methyl]pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate;2-methoxy-2-methylpropane?

The IUPAC name of tert-butyl N-[1-[2-[[6-fluoro-2-[6-fluoro-3-[[1-(2-formamido-3-methoxybutanoyl)pyrrolidin-2-yl]methyl]-1H-indol-2-yl]-1H-indol-3-yl]methyl]pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate;2-methoxy-2-methylpropane (CID 143618726) is tert-butyl N-[1-[2-[[6-fluoro-2-[6-fluoro-3-[[1-(2-formamido-3-methoxybutanoyl)pyrrolidin-2-yl]methyl]-1H-indol-2-yl]-1H-indol-3-yl]methyl]pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate;2-methoxy-2-methylpropane.

What is the SMILES notation for tert-butyl N-[1-[2-[[6-fluoro-2-[6-fluoro-3-[[1-(2-formamido-3-methoxybutanoyl)pyrrolidin-2-yl]methyl]-1H-indol-2-yl]-1H-indol-3-yl]methyl]pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate;2-methoxy-2-methylpropane?

The canonical SMILES for tert-butyl N-[1-[2-[[6-fluoro-2-[6-fluoro-3-[[1-(2-formamido-3-methoxybutanoyl)pyrrolidin-2-yl]methyl]-1H-indol-2-yl]-1H-indol-3-yl]methyl]pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate;2-methoxy-2-methylpropane is COC(C)(C)C.COC(C)C(NC=O)C(=O)N1CCCC1Cc1c(-c2[nH]c3cc(F)ccc3c2CC2CCCN2C(=O)C(NC(=O)OC(C)(C)C)C(C)OC)[nH]c2cc(F)ccc12.

What is the InChIKey of tert-butyl N-[1-[2-[[6-fluoro-2-[6-fluoro-3-[[1-(2-formamido-3-methoxybutanoyl)pyrrolidin-2-yl]methyl]-1H-indol-2-yl]-1H-indol-3-yl]methyl]pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate;2-methoxy-2-methylpropane?

The InChIKey is CHGNJMDZRHELMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H54F2N6O7.C5H12O/c1-23(55-6)35(45-22-51)39(52)49-16-8-10-27(49)20-31-29-14-12-25(43)18-33(29)46-37(31)38-32(30-15-13-26(44)19-34(30)47-38)21-28-11-9-17-50(28)40(53)36(24(2)56-7)48-41(54)57-42(3,4)5;1-5(2,3)6-4/h12-15,18-19,22-24,27-28,35-36,46-47H,8-11,16-17,20-21H2,1-7H3,(H,45,51)(H,48,54);1-4H3.

What are the key properties of tert-butyl N-[1-[2-[[6-fluoro-2-[6-fluoro-3-[[1-(2-formamido-3-methoxybutanoyl)pyrrolidin-2-yl]methyl]-1H-indol-2-yl]-1H-indol-3-yl]methyl]pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate;2-methoxy-2-methylpropane?

tert-butyl N-[1-[2-[[6-fluoro-2-[6-fluoro-3-[[1-(2-formamido-3-methoxybutanoyl)pyrrolidin-2-yl]methyl]-1H-indol-2-yl]-1H-indol-3-yl]methyl]pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate;2-methoxy-2-methylpropane has a molecular weight of 881.08 g/mol, XLogP of 7.17, 14 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[2-[[6-fluoro-2-[6-fluoro-3-[[1-(2-formamido-3-methoxybutanoyl)pyrrolidin-2-yl]methyl]-1H-indol-2-yl]-1H-indol-3-yl]methyl]pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate;2-methoxy-2-methylpropane is sourced from PubChem (CID 143618726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).