[2,4-di(docosoxy)phenyl] (2R)-2-[[2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]acetyl]amino]-3-methylbutanoate

C77H125N3O8 — CID 177453525

IUPAC[2,4-di(docosoxy)phenyl] (2R)-2-[[2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]acetyl]amino]-3-methylbutanoate
SMILESCCCCCCCCCCCCCCCCCCCCCCOc1ccc(OC(=O)[C@H](NC(=O)CNC(=O)[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(C)C)C(C)C)c(OCCCCCCCCCCCCCCCCCCCCCC)c1
InChIInChI=1S/C77H125N3O8/c1-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-49-57-85-64-55-56-70(71(59-64)86-58-50-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-2)88-76(83)74(63(5)6)79-72(81)60-78-75(82)73(62(3)4)80-77(84)87-61-69-67-53-47-45-51-65(67)66-52-46-48-54-68(66)69/h45-48,51-56,59,62-63,69,73-74H,7-44,49-50,57-58,60-61H2,1-6H3,(H,78,82)(H,79,81)(H,80,84)/t73-,74+/m0/s1
InChIKeyNYBYDOARQCTTNX-KPNTZHQCSA-N
MW1220.86 g/mol
LogP20.81
Rot. Bonds55

About [2,4-di(docosoxy)phenyl] (2R)-2-[[2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]acetyl]amino]-3-methylbutanoate

[2,4-di(docosoxy)phenyl] (2R)-2-[[2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]acetyl]amino]-3-methylbutanoate (PubChem CID 177453525) has the molecular formula C77H125N3O8 and a molecular weight of 1220.86 g/mol. Its IUPAC name is [2,4-di(docosoxy)phenyl] (2R)-2-[[2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]acetyl]amino]-3-methylbutanoate.

Molecular Properties

Compound Name[2,4-di(docosoxy)phenyl] (2R)-2-[[2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]acetyl]amino]-3-methylbutanoate
PubChem CID177453525
Molecular FormulaC77H125N3O8
Molecular Weight1220.86 g/mol
Exact Mass1219.95
IUPAC Name[2,4-di(docosoxy)phenyl] (2R)-2-[[2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]acetyl]amino]-3-methylbutanoate
SMILESCCCCCCCCCCCCCCCCCCCCCCOc1ccc(OC(=O)[C@H](NC(=O)CNC(=O)[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(C)C)C(C)C)c(OCCCCCCCCCCCCCCCCCCCCCC)c1
InChIInChI=1S/C77H125N3O8/c1-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-49-57-85-64-55-56-70(71(59-64)86-58-50-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-2)88-76(83)74(63(5)6)79-72(81)60-78-75(82)73(62(3)4)80-77(84)87-61-69-67-53-47-45-51-65(67)66-52-46-48-54-68(66)69/h45-48,51-56,59,62-63,69,73-74H,7-44,49-50,57-58,60-61H2,1-6H3,(H,78,82)(H,79,81)(H,80,84)/t73-,74+/m0/s1
InChIKeyNYBYDOARQCTTNX-KPNTZHQCSA-N
XLogP20.81
TPSA141.29 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds55
Heavy Atoms88
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001220.86
LogP ≤ 520.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [2,4-di(docosoxy)phenyl] (2R)-2-[[2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]acetyl]amino]-3-methylbutanoate with MolForge

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Related Compounds

[[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]acetyl]amino]methyl acetate
CID 170745511
butyl 2-[1-[[4-[[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]acetyl]amino]phenyl]methoxy]ethoxy]acetate
CID 155375944
9H-fluoren-9-ylmethyl N-[(2S)-1-[[(2S)-1-[5-(2-hydroxyethoxy)pentylamino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 161160641
2-[[2-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]propanoyl]amino]acetyl]amino]acetic acid
CID 170431804
(2R)-2-[3-(9H-fluoren-9-ylmethoxycarbonylamino)heptanoylamino]-3-methylbutanoic acid
CID 165461568
methyl 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoate
CID 23541145
9H-fluoren-9-ylmethyl N-[1-(octadecylamino)-1-oxopropan-2-yl]carbamate
CID 102097431
9H-fluoren-9-ylmethyl N-[1-[[2-[4-(aminooxymethyl)anilino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 138527329
2-[[(2R,3R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanoyl]amino]acetic acid
CID 129412621
2-[[(2S,3R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanoyl]amino]acetic acid
CID 129412620
9H-fluoren-9-ylmethyl N-[(2S)-1-fluoro-3-methyl-1-oxobutan-2-yl]carbamate
CID 14777674
2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]-3-methyl-2-[(3,4,5-trioctadecoxyphenyl)methyl]butanoic acid
CID 23150802

Frequently Asked Questions

What is the IUPAC name of [2,4-di(docosoxy)phenyl] (2R)-2-[[2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]acetyl]amino]-3-methylbutanoate?
The IUPAC name of [2,4-di(docosoxy)phenyl] (2R)-2-[[2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]acetyl]amino]-3-methylbutanoate (CID 177453525) is [2,4-di(docosoxy)phenyl] (2R)-2-[[2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]acetyl]amino]-3-methylbutanoate.
What is the SMILES notation for [2,4-di(docosoxy)phenyl] (2R)-2-[[2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]acetyl]amino]-3-methylbutanoate?
The canonical SMILES for [2,4-di(docosoxy)phenyl] (2R)-2-[[2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]acetyl]amino]-3-methylbutanoate is CCCCCCCCCCCCCCCCCCCCCCOc1ccc(OC(=O)[C@H](NC(=O)CNC(=O)[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(C)C)C(C)C)c(OCCCCCCCCCCCCCCCCCCCCCC)c1.
What is the InChIKey of [2,4-di(docosoxy)phenyl] (2R)-2-[[2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]acetyl]amino]-3-methylbutanoate?
The InChIKey is NYBYDOARQCTTNX-KPNTZHQCSA-N. The full InChI is InChI=1S/C77H125N3O8/c1-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-49-57-85-64-55-56-70(71(59-64)86-58-50-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-2)88-76(83)74(63(5)6)79-72(81)60-78-75(82)73(62(3)4)80-77(84)87-61-69-67-53-47-45-51-65(67)66-52-46-48-54-68(66)69/h45-48,51-56,59,62-63,69,73-74H,7-44,49-50,57-58,60-61H2,1-6H3,(H,78,82)(H,79,81)(H,80,84)/t73-,74+/m0/s1.
What are the key properties of [2,4-di(docosoxy)phenyl] (2R)-2-[[2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]acetyl]amino]-3-methylbutanoate?
[2,4-di(docosoxy)phenyl] (2R)-2-[[2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]acetyl]amino]-3-methylbutanoate has a molecular weight of 1220.86 g/mol, XLogP of 20.81, 55 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2,4-di(docosoxy)phenyl] (2R)-2-[[2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]acetyl]amino]-3-methylbutanoate is sourced from PubChem (CID 177453525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).