[(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl] (2S)-3-[4-[2-ethyl-4-[4-[4-[2-[2-[2-[2-[2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]butoxy]phenyl]phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate

C80H96ClN5O15 — CID 176765687

IUPAC[(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl] (2S)-3-[4-[2-ethyl-4-[4-[4-[2-[2-[2-[2-[2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]butoxy]phenyl]phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate
SMILESCCc1cc(OCCCCn2cc(COCCOCCOCCOCCOCCOCCOCCOCCNC(=O)OC(C)(C)C)nn2)ccc1-c1ccc(C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)OC(c2ccccc2)(c2ccc(C)cc2)c2ccccc2Cl)cc1
InChIInChI=1S/C80H96ClN5O15/c1-6-61-55-66(98-38-17-16-37-86-56-65(84-85-86)57-97-53-52-96-51-50-95-49-48-94-47-46-93-45-44-92-43-42-91-41-40-90-39-36-82-77(88)101-79(3,4)5)34-35-67(61)62-30-28-60(29-31-62)54-75(83-78(89)99-58-72-70-22-12-10-20-68(70)69-21-11-13-23-71(69)72)76(87)100-80(63-18-8-7-9-19-63,64-32-26-59(2)27-33-64)73-24-14-15-25-74(73)81/h7-15,18-35,55-56,72,75H,6,16-17,36-54,57-58H2,1-5H3,(H,82,88)(H,83,89)/t75-,80?/m0/s1
InChIKeyBULXMNZOHGDFGI-UXFYRNNHSA-N
MW1403.12 g/mol
LogP13.47
Rot. Bonds44

About [(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl] (2S)-3-[4-[2-ethyl-4-[4-[4-[2-[2-[2-[2-[2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]butoxy]phenyl]phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate

[(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl] (2S)-3-[4-[2-ethyl-4-[4-[4-[2-[2-[2-[2-[2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]butoxy]phenyl]phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate (PubChem CID 176765687) has the molecular formula C80H96ClN5O15 and a molecular weight of 1403.12 g/mol. Its IUPAC name is [(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl] (2S)-3-[4-[2-ethyl-4-[4-[4-[2-[2-[2-[2-[2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]butoxy]phenyl]phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate.

Molecular Properties

Compound Name[(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl] (2S)-3-[4-[2-ethyl-4-[4-[4-[2-[2-[2-[2-[2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]butoxy]phenyl]phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate
PubChem CID176765687
Molecular FormulaC80H96ClN5O15
Molecular Weight1403.12 g/mol
Exact Mass1401.66
IUPAC Name[(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl] (2S)-3-[4-[2-ethyl-4-[4-[4-[2-[2-[2-[2-[2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]butoxy]phenyl]phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate
SMILESCCc1cc(OCCCCn2cc(COCCOCCOCCOCCOCCOCCOCCOCCNC(=O)OC(C)(C)C)nn2)ccc1-c1ccc(C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)OC(c2ccccc2)(c2ccc(C)cc2)c2ccccc2Cl)cc1
InChIInChI=1S/C80H96ClN5O15/c1-6-61-55-66(98-38-17-16-37-86-56-65(84-85-86)57-97-53-52-96-51-50-95-49-48-94-47-46-93-45-44-92-43-42-91-41-40-90-39-36-82-77(88)101-79(3,4)5)34-35-67(61)62-30-28-60(29-31-62)54-75(83-78(89)99-58-72-70-22-12-10-20-68(70)69-21-11-13-23-71(69)72)76(87)100-80(63-18-8-7-9-19-63,64-32-26-59(2)27-33-64)73-24-14-15-25-74(73)81/h7-15,18-35,55-56,72,75H,6,16-17,36-54,57-58H2,1-5H3,(H,82,88)(H,83,89)/t75-,80?/m0/s1
InChIKeyBULXMNZOHGDFGI-UXFYRNNHSA-N
XLogP13.47
TPSA216.74 Ų
H-Bond Donors2
H-Bond Acceptors18
Rotatable Bonds44
Heavy Atoms101
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001403.12
LogP ≤ 513.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Analyze [(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl] (2S)-3-[4-[2-ethyl-4-[4-[4-[2-[2-[2-[2-[2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]butoxy]phenyl]phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl] (2S)-3-[4-[4-(4-azidobutoxy)-2-ethylphenyl]phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate
CID 176765651
[(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl] (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2-methylpropan-2-yl)oxy]propanoate
CID 51341278
1-O-tert-butyl 5-O-[(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl] (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanedioate
CID 176765633
[(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl] 3-[2-[2-[2-[2-[2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
CID 121336637
tert-butyl 18-[[(2S)-1-[(2-chlorophenyl)-diphenylmethoxy]-4-[3-[2-[2-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propoxy]ethoxy]ethoxy]propylamino]-1,4-dioxobutan-2-yl]amino]-18-oxooctadecanoate
CID 134383620
[(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl] (3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-hydroxypentanoate
CID 59963061
[(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl] 3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate
CID 168737401
tert-butyl (3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[2-[2-[2-[2-[4-(6-methyl-1,2,4,5-tetrazin-3-yl)phenoxy]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutanoate
CID 178156681
[(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl] 2-(9H-fluoren-9-ylmethoxycarbonylamino)acetate
CID 51341072
[(2-chlorophenyl)-diphenylmethyl] (2R)-3-(tert-butyldisulfanyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate
CID 102507999
[(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl] (3S)-4-(dimethylamino)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoate
CID 168737538
21-O-tert-butyl 1-O-[(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl] (2R)-2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl]-4-oxohenicosanedioate
CID 158822158

Frequently Asked Questions

What is the IUPAC name of [(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl] (2S)-3-[4-[2-ethyl-4-[4-[4-[2-[2-[2-[2-[2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]butoxy]phenyl]phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate?
The IUPAC name of [(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl] (2S)-3-[4-[2-ethyl-4-[4-[4-[2-[2-[2-[2-[2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]butoxy]phenyl]phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate (CID 176765687) is [(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl] (2S)-3-[4-[2-ethyl-4-[4-[4-[2-[2-[2-[2-[2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]butoxy]phenyl]phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate.
What is the SMILES notation for [(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl] (2S)-3-[4-[2-ethyl-4-[4-[4-[2-[2-[2-[2-[2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]butoxy]phenyl]phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate?
The canonical SMILES for [(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl] (2S)-3-[4-[2-ethyl-4-[4-[4-[2-[2-[2-[2-[2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]butoxy]phenyl]phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate is CCc1cc(OCCCCn2cc(COCCOCCOCCOCCOCCOCCOCCOCCNC(=O)OC(C)(C)C)nn2)ccc1-c1ccc(C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)OC(c2ccccc2)(c2ccc(C)cc2)c2ccccc2Cl)cc1.
What is the InChIKey of [(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl] (2S)-3-[4-[2-ethyl-4-[4-[4-[2-[2-[2-[2-[2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]butoxy]phenyl]phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate?
The InChIKey is BULXMNZOHGDFGI-UXFYRNNHSA-N. The full InChI is InChI=1S/C80H96ClN5O15/c1-6-61-55-66(98-38-17-16-37-86-56-65(84-85-86)57-97-53-52-96-51-50-95-49-48-94-47-46-93-45-44-92-43-42-91-41-40-90-39-36-82-77(88)101-79(3,4)5)34-35-67(61)62-30-28-60(29-31-62)54-75(83-78(89)99-58-72-70-22-12-10-20-68(70)69-21-11-13-23-71(69)72)76(87)100-80(63-18-8-7-9-19-63,64-32-26-59(2)27-33-64)73-24-14-15-25-74(73)81/h7-15,18-35,55-56,72,75H,6,16-17,36-54,57-58H2,1-5H3,(H,82,88)(H,83,89)/t75-,80?/m0/s1.
What are the key properties of [(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl] (2S)-3-[4-[2-ethyl-4-[4-[4-[2-[2-[2-[2-[2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]butoxy]phenyl]phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate?
[(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl] (2S)-3-[4-[2-ethyl-4-[4-[4-[2-[2-[2-[2-[2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]butoxy]phenyl]phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate has a molecular weight of 1403.12 g/mol, XLogP of 13.47, 44 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for [(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl] (2S)-3-[4-[2-ethyl-4-[4-[4-[2-[2-[2-[2-[2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]butoxy]phenyl]phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate is sourced from PubChem (CID 176765687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).