benzyl N-[2-[2-[2-[2-[2-[[5-[[1-[(2S)-2-cyclohexyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-phenyl-1,3-thiazol-2-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethyl]-N-methylcarbamate

C50H71N7O12S — CID 169008023

About benzyl N-[2-[2-[2-[2-[2-[[5-[[1-[(2S)-2-cyclohexyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-phenyl-1,3-thiazol-2-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethyl]-N-methylcarbamate

benzyl N-[2-[2-[2-[2-[2-[[5-[[1-[(2S)-2-cyclohexyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-phenyl-1,3-thiazol-2-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethyl]-N-methylcarbamate (PubChem CID 169008023) has the molecular formula C50H71N7O12S and a molecular weight of 994.22 g/mol. Its IUPAC name is benzyl N-[2-[2-[2-[2-[2-[[5-[[1-[(2S)-2-cyclohexyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-phenyl-1,3-thiazol-2-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethyl]-N-methylcarbamate.

Molecular Properties

• Compound Name: benzyl N-[2-[2-[2-[2-[2-[[5-[[1-[(2S)-2-cyclohexyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-phenyl-1,3-thiazol-2-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethyl]-N-methylcarbamate
• PubChem CID: 169008023
• Molecular Formula: C50H71N7O12S
• Molecular Weight: 994.22 g/mol
• Exact Mass: 993.49
• IUPAC Name: benzyl N-[2-[2-[2-[2-[2-[[5-[[1-[(2S)-2-cyclohexyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-phenyl-1,3-thiazol-2-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethyl]-N-methylcarbamate
• SMILES: C[C@@H](C(=O)N[C@H](C(=O)N1CCCC1C(=O)Nc1sc(NC(=O)COCCOCCOCCOCCN(C)C(=O)OCc2ccccc2)nc1-c1ccccc1)C1CCCCC1)N(C)C(=O)OC(C)(C)C
• InChI: InChI=1S/C50H71N7O12S/c1-35(56(6)49(63)69-50(2,3)4)43(59)52-42(38-21-14-9-15-22-38)46(61)57-24-16-23-39(57)44(60)54-45-41(37-19-12-8-13-20-37)53-47(70-45)51-40(58)34-67-32-31-66-30-29-65-28-27-64-26-25-55(5)48(62)68-33-36-17-10-7-11-18-36/h7-8,10-13,17-20,35,38-39,42H,9,14-16,21-34H2,1-6H3,(H,52,59)(H,54,60)(H,51,53,58)/t35-,39?,42-/m0/s1
• InChIKey: PVPIGQKBJKGLLL-CGGPHACGSA-N
• XLogP: 6.33
• TPSA: 216.50 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 25
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	994.22
LogP ≤ 5	6.33
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl N-[2-[2-[2-[2-[2-[[5-[[1-[(2S)-2-cyclohexyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-phenyl-1,3-thiazol-2-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethyl]-N-methylcarbamate?

The IUPAC name of benzyl N-[2-[2-[2-[2-[2-[[5-[[1-[(2S)-2-cyclohexyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-phenyl-1,3-thiazol-2-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethyl]-N-methylcarbamate (CID 169008023) is benzyl N-[2-[2-[2-[2-[2-[[5-[[1-[(2S)-2-cyclohexyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-phenyl-1,3-thiazol-2-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethyl]-N-methylcarbamate.

What is the SMILES notation for benzyl N-[2-[2-[2-[2-[2-[[5-[[1-[(2S)-2-cyclohexyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-phenyl-1,3-thiazol-2-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethyl]-N-methylcarbamate?

The canonical SMILES for benzyl N-[2-[2-[2-[2-[2-[[5-[[1-[(2S)-2-cyclohexyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-phenyl-1,3-thiazol-2-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethyl]-N-methylcarbamate is C[C@@H](C(=O)N[C@H](C(=O)N1CCCC1C(=O)Nc1sc(NC(=O)COCCOCCOCCOCCN(C)C(=O)OCc2ccccc2)nc1-c1ccccc1)C1CCCCC1)N(C)C(=O)OC(C)(C)C.

What is the InChIKey of benzyl N-[2-[2-[2-[2-[2-[[5-[[1-[(2S)-2-cyclohexyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-phenyl-1,3-thiazol-2-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethyl]-N-methylcarbamate?

The InChIKey is PVPIGQKBJKGLLL-CGGPHACGSA-N. The full InChI is InChI=1S/C50H71N7O12S/c1-35(56(6)49(63)69-50(2,3)4)43(59)52-42(38-21-14-9-15-22-38)46(61)57-24-16-23-39(57)44(60)54-45-41(37-19-12-8-13-20-37)53-47(70-45)51-40(58)34-67-32-31-66-30-29-65-28-27-64-26-25-55(5)48(62)68-33-36-17-10-7-11-18-36/h7-8,10-13,17-20,35,38-39,42H,9,14-16,21-34H2,1-6H3,(H,52,59)(H,54,60)(H,51,53,58)/t35-,39?,42-/m0/s1.

What are the key properties of benzyl N-[2-[2-[2-[2-[2-[[5-[[1-[(2S)-2-cyclohexyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-phenyl-1,3-thiazol-2-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethyl]-N-methylcarbamate?

benzyl N-[2-[2-[2-[2-[2-[[5-[[1-[(2S)-2-cyclohexyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-phenyl-1,3-thiazol-2-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethyl]-N-methylcarbamate has a molecular weight of 994.22 g/mol, XLogP of 6.33, 25 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[2-[2-[2-[2-[2-[[5-[[1-[(2S)-2-cyclohexyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-phenyl-1,3-thiazol-2-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethyl]-N-methylcarbamate is sourced from PubChem (CID 169008023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).