[4-[[(2S)-2-[[(2S)-2-[[2-[2-[2-[2-[[2-[(4E)-cyclooct-4-en-1-yl]oxyacetyl]amino]ethoxy]ethoxy]ethoxy]acetyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl N-[3-[2-[3-[(5-cyanopyrazin-2-yl)amino]-1H-pyrazol-5-yl]-3-methoxyphenoxy]propyl]carbamate

C52H69N11O12 — CID 176987338

IUPAC[4-[[(2S)-2-[[(2S)-2-[[2-[2-[2-[2-[[2-[(4E)-cyclooct-4-en-1-yl]oxyacetyl]amino]ethoxy]ethoxy]ethoxy]acetyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl N-[3-[2-[3-[(5-cyanopyrazin-2-yl)amino]-1H-pyrazol-5-yl]-3-methoxyphenoxy]propyl]carbamate
SMILESCOc1cccc(OCCCNC(=O)OCc2ccc(NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)COCCOCCOCCNC(=O)COC3CC/C=C\CCC3)C(C)C)cc2)c1-c1cc(Nc2cnc(C#N)cn2)n[nH]1
InChIInChI=1S/C52H69N11O12/c1-35(2)49(61-47(65)33-72-27-26-71-25-24-70-23-21-54-46(64)34-74-40-12-8-6-5-7-9-13-40)51(67)58-36(3)50(66)59-38-18-16-37(17-19-38)32-75-52(68)55-20-11-22-73-43-15-10-14-42(69-4)48(43)41-28-44(63-62-41)60-45-31-56-39(29-53)30-57-45/h5-6,10,14-19,28,30-31,35-36,40,49H,7-9,11-13,20-27,32-34H2,1-4H3,(H,54,64)(H,55,68)(H,58,67)(H,59,66)(H,61,65)(H2,57,60,62,63)/b6-5-/t36-,40?,49-/m0/s1
InChIKeyGQTWYDOZUNUGDO-OLSNFWDJSA-N
MW1040.19 g/mol
LogP4.84
Rot. Bonds31

About [4-[[(2S)-2-[[(2S)-2-[[2-[2-[2-[2-[[2-[(4E)-cyclooct-4-en-1-yl]oxyacetyl]amino]ethoxy]ethoxy]ethoxy]acetyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl N-[3-[2-[3-[(5-cyanopyrazin-2-yl)amino]-1H-pyrazol-5-yl]-3-methoxyphenoxy]propyl]carbamate

[4-[[(2S)-2-[[(2S)-2-[[2-[2-[2-[2-[[2-[(4E)-cyclooct-4-en-1-yl]oxyacetyl]amino]ethoxy]ethoxy]ethoxy]acetyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl N-[3-[2-[3-[(5-cyanopyrazin-2-yl)amino]-1H-pyrazol-5-yl]-3-methoxyphenoxy]propyl]carbamate (PubChem CID 176987338) has the molecular formula C52H69N11O12 and a molecular weight of 1040.19 g/mol. Its IUPAC name is [4-[[(2S)-2-[[(2S)-2-[[2-[2-[2-[2-[[2-[(4E)-cyclooct-4-en-1-yl]oxyacetyl]amino]ethoxy]ethoxy]ethoxy]acetyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl N-[3-[2-[3-[(5-cyanopyrazin-2-yl)amino]-1H-pyrazol-5-yl]-3-methoxyphenoxy]propyl]carbamate.

Molecular Properties

Compound Name[4-[[(2S)-2-[[(2S)-2-[[2-[2-[2-[2-[[2-[(4E)-cyclooct-4-en-1-yl]oxyacetyl]amino]ethoxy]ethoxy]ethoxy]acetyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl N-[3-[2-[3-[(5-cyanopyrazin-2-yl)amino]-1H-pyrazol-5-yl]-3-methoxyphenoxy]propyl]carbamate
PubChem CID176987338
Molecular FormulaC52H69N11O12
Molecular Weight1040.19 g/mol
Exact Mass1039.51
IUPAC Name[4-[[(2S)-2-[[(2S)-2-[[2-[2-[2-[2-[[2-[(4E)-cyclooct-4-en-1-yl]oxyacetyl]amino]ethoxy]ethoxy]ethoxy]acetyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl N-[3-[2-[3-[(5-cyanopyrazin-2-yl)amino]-1H-pyrazol-5-yl]-3-methoxyphenoxy]propyl]carbamate
SMILESCOc1cccc(OCCCNC(=O)OCc2ccc(NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)COCCOCCOCCNC(=O)COC3CC/C=C\CCC3)C(C)C)cc2)c1-c1cc(Nc2cnc(C#N)cn2)n[nH]1
InChIInChI=1S/C52H69N11O12/c1-35(2)49(61-47(65)33-72-27-26-71-25-24-70-23-21-54-46(64)34-74-40-12-8-6-5-7-9-13-40)51(67)58-36(3)50(66)59-38-18-16-37(17-19-38)32-75-52(68)55-20-11-22-73-43-15-10-14-42(69-4)48(43)41-28-44(63-62-41)60-45-31-56-39(29-53)30-57-45/h5-6,10,14-19,28,30-31,35-36,40,49H,7-9,11-13,20-27,32-34H2,1-4H3,(H,54,64)(H,55,68)(H,58,67)(H,59,66)(H,61,65)(H2,57,60,62,63)/b6-5-/t36-,40?,49-/m0/s1
InChIKeyGQTWYDOZUNUGDO-OLSNFWDJSA-N
XLogP4.84
TPSA300.39 Ų
H-Bond Donors7
H-Bond Acceptors17
Rotatable Bonds31
Heavy Atoms75
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001040.19
LogP ≤ 54.84
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze [4-[[(2S)-2-[[(2S)-2-[[2-[2-[2-[2-[[2-[(4E)-cyclooct-4-en-1-yl]oxyacetyl]amino]ethoxy]ethoxy]ethoxy]acetyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl N-[3-[2-[3-[(5-cyanopyrazin-2-yl)amino]-1H-pyrazol-5-yl]-3-methoxyphenoxy]propyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-[[(2S)-2-[[(2S)-2-[[2-[2-[2-[2-[[2-[(4E)-cyclooct-4-en-1-yl]oxyacetyl]amino]ethoxy]ethoxy]ethoxy]acetyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl N-[3-[2-[3-[(5-cyanopyrazin-2-yl)amino]-1H-pyrazol-5-yl]-3-methoxyphenoxy]propyl]carbamate?
The IUPAC name of [4-[[(2S)-2-[[(2S)-2-[[2-[2-[2-[2-[[2-[(4E)-cyclooct-4-en-1-yl]oxyacetyl]amino]ethoxy]ethoxy]ethoxy]acetyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl N-[3-[2-[3-[(5-cyanopyrazin-2-yl)amino]-1H-pyrazol-5-yl]-3-methoxyphenoxy]propyl]carbamate (CID 176987338) is [4-[[(2S)-2-[[(2S)-2-[[2-[2-[2-[2-[[2-[(4E)-cyclooct-4-en-1-yl]oxyacetyl]amino]ethoxy]ethoxy]ethoxy]acetyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl N-[3-[2-[3-[(5-cyanopyrazin-2-yl)amino]-1H-pyrazol-5-yl]-3-methoxyphenoxy]propyl]carbamate.
What is the SMILES notation for [4-[[(2S)-2-[[(2S)-2-[[2-[2-[2-[2-[[2-[(4E)-cyclooct-4-en-1-yl]oxyacetyl]amino]ethoxy]ethoxy]ethoxy]acetyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl N-[3-[2-[3-[(5-cyanopyrazin-2-yl)amino]-1H-pyrazol-5-yl]-3-methoxyphenoxy]propyl]carbamate?
The canonical SMILES for [4-[[(2S)-2-[[(2S)-2-[[2-[2-[2-[2-[[2-[(4E)-cyclooct-4-en-1-yl]oxyacetyl]amino]ethoxy]ethoxy]ethoxy]acetyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl N-[3-[2-[3-[(5-cyanopyrazin-2-yl)amino]-1H-pyrazol-5-yl]-3-methoxyphenoxy]propyl]carbamate is COc1cccc(OCCCNC(=O)OCc2ccc(NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)COCCOCCOCCNC(=O)COC3CC/C=C\CCC3)C(C)C)cc2)c1-c1cc(Nc2cnc(C#N)cn2)n[nH]1.
What is the InChIKey of [4-[[(2S)-2-[[(2S)-2-[[2-[2-[2-[2-[[2-[(4E)-cyclooct-4-en-1-yl]oxyacetyl]amino]ethoxy]ethoxy]ethoxy]acetyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl N-[3-[2-[3-[(5-cyanopyrazin-2-yl)amino]-1H-pyrazol-5-yl]-3-methoxyphenoxy]propyl]carbamate?
The InChIKey is GQTWYDOZUNUGDO-OLSNFWDJSA-N. The full InChI is InChI=1S/C52H69N11O12/c1-35(2)49(61-47(65)33-72-27-26-71-25-24-70-23-21-54-46(64)34-74-40-12-8-6-5-7-9-13-40)51(67)58-36(3)50(66)59-38-18-16-37(17-19-38)32-75-52(68)55-20-11-22-73-43-15-10-14-42(69-4)48(43)41-28-44(63-62-41)60-45-31-56-39(29-53)30-57-45/h5-6,10,14-19,28,30-31,35-36,40,49H,7-9,11-13,20-27,32-34H2,1-4H3,(H,54,64)(H,55,68)(H,58,67)(H,59,66)(H,61,65)(H2,57,60,62,63)/b6-5-/t36-,40?,49-/m0/s1.
What are the key properties of [4-[[(2S)-2-[[(2S)-2-[[2-[2-[2-[2-[[2-[(4E)-cyclooct-4-en-1-yl]oxyacetyl]amino]ethoxy]ethoxy]ethoxy]acetyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl N-[3-[2-[3-[(5-cyanopyrazin-2-yl)amino]-1H-pyrazol-5-yl]-3-methoxyphenoxy]propyl]carbamate?
[4-[[(2S)-2-[[(2S)-2-[[2-[2-[2-[2-[[2-[(4E)-cyclooct-4-en-1-yl]oxyacetyl]amino]ethoxy]ethoxy]ethoxy]acetyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl N-[3-[2-[3-[(5-cyanopyrazin-2-yl)amino]-1H-pyrazol-5-yl]-3-methoxyphenoxy]propyl]carbamate has a molecular weight of 1040.19 g/mol, XLogP of 4.84, 31 rotatable bonds, 7 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(2S)-2-[[(2S)-2-[[2-[2-[2-[2-[[2-[(4E)-cyclooct-4-en-1-yl]oxyacetyl]amino]ethoxy]ethoxy]ethoxy]acetyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl N-[3-[2-[3-[(5-cyanopyrazin-2-yl)amino]-1H-pyrazol-5-yl]-3-methoxyphenoxy]propyl]carbamate is sourced from PubChem (CID 176987338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).