tert-butyl N-[(5S)-6-[3-[2-[3-[(5-cyanopyrazin-2-yl)amino]-1H-pyrazol-5-yl]-3-methoxyphenoxy]propylamino]-5-[[(2S)-2-[[2-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-3-phenylpropanoyl]amino]-6-oxohexyl]carbamate

C52H67N11O13 — CID 177233736

About tert-butyl N-[(5S)-6-[3-[2-[3-[(5-cyanopyrazin-2-yl)amino]-1H-pyrazol-5-yl]-3-methoxyphenoxy]propylamino]-5-[[(2S)-2-[[2-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-3-phenylpropanoyl]amino]-6-oxohexyl]carbamate

tert-butyl N-[(5S)-6-[3-[2-[3-[(5-cyanopyrazin-2-yl)amino]-1H-pyrazol-5-yl]-3-methoxyphenoxy]propylamino]-5-[[(2S)-2-[[2-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-3-phenylpropanoyl]amino]-6-oxohexyl]carbamate (PubChem CID 177233736) has the molecular formula C52H67N11O13 and a molecular weight of 1054.17 g/mol. Its IUPAC name is tert-butyl N-[(5S)-6-[3-[2-[3-[(5-cyanopyrazin-2-yl)amino]-1H-pyrazol-5-yl]-3-methoxyphenoxy]propylamino]-5-[[(2S)-2-[[2-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-3-phenylpropanoyl]amino]-6-oxohexyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(5S)-6-[3-[2-[3-[(5-cyanopyrazin-2-yl)amino]-1H-pyrazol-5-yl]-3-methoxyphenoxy]propylamino]-5-[[(2S)-2-[[2-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-3-phenylpropanoyl]amino]-6-oxohexyl]carbamate
• PubChem CID: 177233736
• Molecular Formula: C52H67N11O13
• Molecular Weight: 1054.17 g/mol
• Exact Mass: 1053.49
• IUPAC Name: tert-butyl N-[(5S)-6-[3-[2-[3-[(5-cyanopyrazin-2-yl)amino]-1H-pyrazol-5-yl]-3-methoxyphenoxy]propylamino]-5-[[(2S)-2-[[2-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-3-phenylpropanoyl]amino]-6-oxohexyl]carbamate
• SMILES: COc1cccc(OCCCNC(=O)[C@H](CCCCNC(=O)OC(C)(C)C)NC(=O)[C@H](Cc2ccccc2)NC(=O)COCCOCCOCCOCCN2C(=O)C=CC2=O)c1-c1cc(Nc2cnc(C#N)cn2)n[nH]1
• InChI: InChI=1S/C52H67N11O13/c1-52(2,3)76-51(69)55-19-9-8-14-38(49(67)54-20-11-22-75-42-16-10-15-41(70-4)48(42)39-31-43(62-61-39)60-44-34-56-37(32-53)33-57-44)59-50(68)40(30-36-12-6-5-7-13-36)58-45(64)35-74-29-28-73-27-26-72-25-24-71-23-21-63-46(65)17-18-47(63)66/h5-7,10,12-13,15-18,31,33-34,38,40H,8-9,11,14,19-30,35H2,1-4H3,(H,54,67)(H,55,69)(H,58,64)(H,59,68)(H2,57,60,61,62)/t38-,40-/m0/s1
• InChIKey: HPWZMKFZAKXONC-HHDOLNPSSA-N
• XLogP: 3.27
• TPSA: 308.67 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 18
• Rotatable Bonds: 34
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1054.17
LogP ≤ 5	3.27
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(5S)-6-[3-[2-[3-[(5-cyanopyrazin-2-yl)amino]-1H-pyrazol-5-yl]-3-methoxyphenoxy]propylamino]-5-[[(2S)-2-[[2-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-3-phenylpropanoyl]amino]-6-oxohexyl]carbamate?

The IUPAC name of tert-butyl N-[(5S)-6-[3-[2-[3-[(5-cyanopyrazin-2-yl)amino]-1H-pyrazol-5-yl]-3-methoxyphenoxy]propylamino]-5-[[(2S)-2-[[2-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-3-phenylpropanoyl]amino]-6-oxohexyl]carbamate (CID 177233736) is tert-butyl N-[(5S)-6-[3-[2-[3-[(5-cyanopyrazin-2-yl)amino]-1H-pyrazol-5-yl]-3-methoxyphenoxy]propylamino]-5-[[(2S)-2-[[2-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-3-phenylpropanoyl]amino]-6-oxohexyl]carbamate.

What is the SMILES notation for tert-butyl N-[(5S)-6-[3-[2-[3-[(5-cyanopyrazin-2-yl)amino]-1H-pyrazol-5-yl]-3-methoxyphenoxy]propylamino]-5-[[(2S)-2-[[2-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-3-phenylpropanoyl]amino]-6-oxohexyl]carbamate?

The canonical SMILES for tert-butyl N-[(5S)-6-[3-[2-[3-[(5-cyanopyrazin-2-yl)amino]-1H-pyrazol-5-yl]-3-methoxyphenoxy]propylamino]-5-[[(2S)-2-[[2-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-3-phenylpropanoyl]amino]-6-oxohexyl]carbamate is COc1cccc(OCCCNC(=O)[C@H](CCCCNC(=O)OC(C)(C)C)NC(=O)[C@H](Cc2ccccc2)NC(=O)COCCOCCOCCOCCN2C(=O)C=CC2=O)c1-c1cc(Nc2cnc(C#N)cn2)n[nH]1.

What is the InChIKey of tert-butyl N-[(5S)-6-[3-[2-[3-[(5-cyanopyrazin-2-yl)amino]-1H-pyrazol-5-yl]-3-methoxyphenoxy]propylamino]-5-[[(2S)-2-[[2-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-3-phenylpropanoyl]amino]-6-oxohexyl]carbamate?

The InChIKey is HPWZMKFZAKXONC-HHDOLNPSSA-N. The full InChI is InChI=1S/C52H67N11O13/c1-52(2,3)76-51(69)55-19-9-8-14-38(49(67)54-20-11-22-75-42-16-10-15-41(70-4)48(42)39-31-43(62-61-39)60-44-34-56-37(32-53)33-57-44)59-50(68)40(30-36-12-6-5-7-13-36)58-45(64)35-74-29-28-73-27-26-72-25-24-71-23-21-63-46(65)17-18-47(63)66/h5-7,10,12-13,15-18,31,33-34,38,40H,8-9,11,14,19-30,35H2,1-4H3,(H,54,67)(H,55,69)(H,58,64)(H,59,68)(H2,57,60,61,62)/t38-,40-/m0/s1.

What are the key properties of tert-butyl N-[(5S)-6-[3-[2-[3-[(5-cyanopyrazin-2-yl)amino]-1H-pyrazol-5-yl]-3-methoxyphenoxy]propylamino]-5-[[(2S)-2-[[2-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-3-phenylpropanoyl]amino]-6-oxohexyl]carbamate?

tert-butyl N-[(5S)-6-[3-[2-[3-[(5-cyanopyrazin-2-yl)amino]-1H-pyrazol-5-yl]-3-methoxyphenoxy]propylamino]-5-[[(2S)-2-[[2-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-3-phenylpropanoyl]amino]-6-oxohexyl]carbamate has a molecular weight of 1054.17 g/mol, XLogP of 3.27, 34 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(5S)-6-[3-[2-[3-[(5-cyanopyrazin-2-yl)amino]-1H-pyrazol-5-yl]-3-methoxyphenoxy]propylamino]-5-[[(2S)-2-[[2-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-3-phenylpropanoyl]amino]-6-oxohexyl]carbamate is sourced from PubChem (CID 177233736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).