benzyl N-[1-[[1-[4-[2-[[2-[[2-[[1-[3,3-dimethyl-2-[2-[methyl(phenylmethoxycarbonyl)amino]propanoylamino]butanoyl]pyrrolidin-3-yl]-[2-(4-fluorophenoxy)ethyl]amino]-2-oxoethyl]amino]-2-oxoacetyl]amino]acetyl]-6-(4-fluorophenoxy)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]propan-2-yl]-N-methylcarbamate

C66H86F2N10O13 — CID 90745894

About benzyl N-[1-[[1-[4-[2-[[2-[[2-[[1-[3,3-dimethyl-2-[2-[methyl(phenylmethoxycarbonyl)amino]propanoylamino]butanoyl]pyrrolidin-3-yl]-[2-(4-fluorophenoxy)ethyl]amino]-2-oxoethyl]amino]-2-oxoacetyl]amino]acetyl]-6-(4-fluorophenoxy)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]propan-2-yl]-N-methylcarbamate

benzyl N-[1-[[1-[4-[2-[[2-[[2-[[1-[3,3-dimethyl-2-[2-[methyl(phenylmethoxycarbonyl)amino]propanoylamino]butanoyl]pyrrolidin-3-yl]-[2-(4-fluorophenoxy)ethyl]amino]-2-oxoethyl]amino]-2-oxoacetyl]amino]acetyl]-6-(4-fluorophenoxy)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]propan-2-yl]-N-methylcarbamate (PubChem CID 90745894) has the molecular formula C66H86F2N10O13 and a molecular weight of 1265.47 g/mol. Its IUPAC name is benzyl N-[1-[[1-[4-[2-[[2-[[2-[[1-[3,3-dimethyl-2-[2-[methyl(phenylmethoxycarbonyl)amino]propanoylamino]butanoyl]pyrrolidin-3-yl]-[2-(4-fluorophenoxy)ethyl]amino]-2-oxoethyl]amino]-2-oxoacetyl]amino]acetyl]-6-(4-fluorophenoxy)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]propan-2-yl]-N-methylcarbamate.

Molecular Properties

• Compound Name: benzyl N-[1-[[1-[4-[2-[[2-[[2-[[1-[3,3-dimethyl-2-[2-[methyl(phenylmethoxycarbonyl)amino]propanoylamino]butanoyl]pyrrolidin-3-yl]-[2-(4-fluorophenoxy)ethyl]amino]-2-oxoethyl]amino]-2-oxoacetyl]amino]acetyl]-6-(4-fluorophenoxy)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]propan-2-yl]-N-methylcarbamate
• PubChem CID: 90745894
• Molecular Formula: C66H86F2N10O13
• Molecular Weight: 1265.47 g/mol
• Exact Mass: 1264.63
• IUPAC Name: benzyl N-[1-[[1-[4-[2-[[2-[[2-[[1-[3,3-dimethyl-2-[2-[methyl(phenylmethoxycarbonyl)amino]propanoylamino]butanoyl]pyrrolidin-3-yl]-[2-(4-fluorophenoxy)ethyl]amino]-2-oxoethyl]amino]-2-oxoacetyl]amino]acetyl]-6-(4-fluorophenoxy)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]propan-2-yl]-N-methylcarbamate
• SMILES: CC(CNC(C(=O)N1CCC2C1C(Oc1ccc(F)cc1)CN2C(=O)CNC(=O)C(=O)NCC(=O)N(CCOc1ccc(F)cc1)C1CCN(C(=O)C(NC(=O)C(C)N(C)C(=O)OCc2ccccc2)C(C)(C)C)C1)C(C)(C)C)N(C)C(=O)OCc1ccccc1
• InChI: InChI=1S/C66H86F2N10O13/c1-42(73(9)63(86)89-40-44-17-13-11-14-18-44)35-69-56(65(3,4)5)62(85)77-32-30-51-55(77)52(91-50-27-23-47(68)24-28-50)39-78(51)54(80)37-71-60(83)59(82)70-36-53(79)76(33-34-88-49-25-21-46(67)22-26-49)48-29-31-75(38-48)61(84)57(66(6,7)8)72-58(81)43(2)74(10)64(87)90-41-45-19-15-12-16-20-45/h11-28,42-43,48,51-52,55-57,69H,29-41H2,1-10H3,(H,70,82)(H,71,83)(H,72,81)
• InChIKey: NYCJWFHFGOIROZ-UHFFFAOYSA-N
• XLogP: 5.11
• TPSA: 258.11 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 24
• Heavy Atoms: 91
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1265.47
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl N-[1-[[1-[4-[2-[[2-[[2-[[1-[3,3-dimethyl-2-[2-[methyl(phenylmethoxycarbonyl)amino]propanoylamino]butanoyl]pyrrolidin-3-yl]-[2-(4-fluorophenoxy)ethyl]amino]-2-oxoethyl]amino]-2-oxoacetyl]amino]acetyl]-6-(4-fluorophenoxy)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]propan-2-yl]-N-methylcarbamate?

The IUPAC name of benzyl N-[1-[[1-[4-[2-[[2-[[2-[[1-[3,3-dimethyl-2-[2-[methyl(phenylmethoxycarbonyl)amino]propanoylamino]butanoyl]pyrrolidin-3-yl]-[2-(4-fluorophenoxy)ethyl]amino]-2-oxoethyl]amino]-2-oxoacetyl]amino]acetyl]-6-(4-fluorophenoxy)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]propan-2-yl]-N-methylcarbamate (CID 90745894) is benzyl N-[1-[[1-[4-[2-[[2-[[2-[[1-[3,3-dimethyl-2-[2-[methyl(phenylmethoxycarbonyl)amino]propanoylamino]butanoyl]pyrrolidin-3-yl]-[2-(4-fluorophenoxy)ethyl]amino]-2-oxoethyl]amino]-2-oxoacetyl]amino]acetyl]-6-(4-fluorophenoxy)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]propan-2-yl]-N-methylcarbamate.

What is the SMILES notation for benzyl N-[1-[[1-[4-[2-[[2-[[2-[[1-[3,3-dimethyl-2-[2-[methyl(phenylmethoxycarbonyl)amino]propanoylamino]butanoyl]pyrrolidin-3-yl]-[2-(4-fluorophenoxy)ethyl]amino]-2-oxoethyl]amino]-2-oxoacetyl]amino]acetyl]-6-(4-fluorophenoxy)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]propan-2-yl]-N-methylcarbamate?

The canonical SMILES for benzyl N-[1-[[1-[4-[2-[[2-[[2-[[1-[3,3-dimethyl-2-[2-[methyl(phenylmethoxycarbonyl)amino]propanoylamino]butanoyl]pyrrolidin-3-yl]-[2-(4-fluorophenoxy)ethyl]amino]-2-oxoethyl]amino]-2-oxoacetyl]amino]acetyl]-6-(4-fluorophenoxy)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]propan-2-yl]-N-methylcarbamate is CC(CNC(C(=O)N1CCC2C1C(Oc1ccc(F)cc1)CN2C(=O)CNC(=O)C(=O)NCC(=O)N(CCOc1ccc(F)cc1)C1CCN(C(=O)C(NC(=O)C(C)N(C)C(=O)OCc2ccccc2)C(C)(C)C)C1)C(C)(C)C)N(C)C(=O)OCc1ccccc1.

What is the InChIKey of benzyl N-[1-[[1-[4-[2-[[2-[[2-[[1-[3,3-dimethyl-2-[2-[methyl(phenylmethoxycarbonyl)amino]propanoylamino]butanoyl]pyrrolidin-3-yl]-[2-(4-fluorophenoxy)ethyl]amino]-2-oxoethyl]amino]-2-oxoacetyl]amino]acetyl]-6-(4-fluorophenoxy)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]propan-2-yl]-N-methylcarbamate?

The InChIKey is NYCJWFHFGOIROZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H86F2N10O13/c1-42(73(9)63(86)89-40-44-17-13-11-14-18-44)35-69-56(65(3,4)5)62(85)77-32-30-51-55(77)52(91-50-27-23-47(68)24-28-50)39-78(51)54(80)37-71-60(83)59(82)70-36-53(79)76(33-34-88-49-25-21-46(67)22-26-49)48-29-31-75(38-48)61(84)57(66(6,7)8)72-58(81)43(2)74(10)64(87)90-41-45-19-15-12-16-20-45/h11-28,42-43,48,51-52,55-57,69H,29-41H2,1-10H3,(H,70,82)(H,71,83)(H,72,81).

What are the key properties of benzyl N-[1-[[1-[4-[2-[[2-[[2-[[1-[3,3-dimethyl-2-[2-[methyl(phenylmethoxycarbonyl)amino]propanoylamino]butanoyl]pyrrolidin-3-yl]-[2-(4-fluorophenoxy)ethyl]amino]-2-oxoethyl]amino]-2-oxoacetyl]amino]acetyl]-6-(4-fluorophenoxy)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]propan-2-yl]-N-methylcarbamate?

benzyl N-[1-[[1-[4-[2-[[2-[[2-[[1-[3,3-dimethyl-2-[2-[methyl(phenylmethoxycarbonyl)amino]propanoylamino]butanoyl]pyrrolidin-3-yl]-[2-(4-fluorophenoxy)ethyl]amino]-2-oxoethyl]amino]-2-oxoacetyl]amino]acetyl]-6-(4-fluorophenoxy)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]propan-2-yl]-N-methylcarbamate has a molecular weight of 1265.47 g/mol, XLogP of 5.11, 24 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[1-[[1-[4-[2-[[2-[[2-[[1-[3,3-dimethyl-2-[2-[methyl(phenylmethoxycarbonyl)amino]propanoylamino]butanoyl]pyrrolidin-3-yl]-[2-(4-fluorophenoxy)ethyl]amino]-2-oxoethyl]amino]-2-oxoacetyl]amino]acetyl]-6-(4-fluorophenoxy)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]propan-2-yl]-N-methylcarbamate is sourced from PubChem (CID 90745894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).