21-O-tert-butyl 1-O-[(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl] (2R)-2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl]-4-oxohenicosanedioate

C62H76ClNO7 — CID 158822158

IUPAC21-O-tert-butyl 1-O-[(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl] (2R)-2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl]-4-oxohenicosanedioate
SMILESCc1ccc(C(OC(=O)[C@H](CCNC(=O)OCC2c3ccccc3-c3ccccc32)CC(=O)CCCCCCCCCCCCCCCCC(=O)OC(C)(C)C)(c2ccccc2)c2ccccc2Cl)cc1
InChIInChI=1S/C62H76ClNO7/c1-46-38-40-49(41-39-46)62(48-28-18-17-19-29-48,56-35-26-27-36-57(56)63)71-59(67)47(42-43-64-60(68)69-45-55-53-33-24-22-31-51(53)52-32-23-25-34-54(52)55)44-50(65)30-20-15-13-11-9-7-5-6-8-10-12-14-16-21-37-58(66)70-61(2,3)4/h17-19,22-29,31-36,38-41,47,55H,5-16,20-21,30,37,42-45H2,1-4H3,(H,64,68)/t47-,62?/m1/s1
InChIKeyZRHBOJUVBIXPPV-QURDUJAHSA-N
MW982.74 g/mol
LogP15.57
Rot. Bonds29

About 21-O-tert-butyl 1-O-[(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl] (2R)-2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl]-4-oxohenicosanedioate

21-O-tert-butyl 1-O-[(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl] (2R)-2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl]-4-oxohenicosanedioate (PubChem CID 158822158) has the molecular formula C62H76ClNO7 and a molecular weight of 982.74 g/mol. Its IUPAC name is 21-O-tert-butyl 1-O-[(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl] (2R)-2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl]-4-oxohenicosanedioate.

Molecular Properties

Compound Name21-O-tert-butyl 1-O-[(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl] (2R)-2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl]-4-oxohenicosanedioate
PubChem CID158822158
Molecular FormulaC62H76ClNO7
Molecular Weight982.74 g/mol
Exact Mass981.53
IUPAC Name21-O-tert-butyl 1-O-[(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl] (2R)-2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl]-4-oxohenicosanedioate
SMILESCc1ccc(C(OC(=O)[C@H](CCNC(=O)OCC2c3ccccc3-c3ccccc32)CC(=O)CCCCCCCCCCCCCCCCC(=O)OC(C)(C)C)(c2ccccc2)c2ccccc2Cl)cc1
InChIInChI=1S/C62H76ClNO7/c1-46-38-40-49(41-39-46)62(48-28-18-17-19-29-48,56-35-26-27-36-57(56)63)71-59(67)47(42-43-64-60(68)69-45-55-53-33-24-22-31-51(53)52-32-23-25-34-54(52)55)44-50(65)30-20-15-13-11-9-7-5-6-8-10-12-14-16-21-37-58(66)70-61(2,3)4/h17-19,22-29,31-36,38-41,47,55H,5-16,20-21,30,37,42-45H2,1-4H3,(H,64,68)/t47-,62?/m1/s1
InChIKeyZRHBOJUVBIXPPV-QURDUJAHSA-N
XLogP15.57
TPSA108.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds29
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500982.74
LogP ≤ 515.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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'}

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Related Compounds

[(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl] 3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate
CID 168737401
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
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
[(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl] 2-(9H-fluoren-9-ylmethoxycarbonylamino)acetate
CID 51341072
[(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl] (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2-methylpropan-2-yl)oxy]propanoate
CID 51341278
[(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl] (3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-hydroxypentanoate
CID 59963061
[(2-chlorophenyl)-diphenylmethyl] 2-(9H-fluoren-9-ylmethoxycarbonylamino)acetate
CID 121233561
1-O-[(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl] 4-O-(9H-fluoren-9-ylmethyl) (2S)-2-[(2S)-butan-2-yl]butanedioate
CID 164960010
[(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl] (3S)-4-(dimethylamino)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoate
CID 168737538
6-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[[18-[(2-methylpropan-2-yl)oxy]-18-oxooctadecanoyl]amino]hexanoic acid
CID 121333096
[(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl] (3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-(3-methylbutoxy)butanoate
CID 168737519

Frequently Asked Questions

What is the IUPAC name of 21-O-tert-butyl 1-O-[(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl] (2R)-2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl]-4-oxohenicosanedioate?
The IUPAC name of 21-O-tert-butyl 1-O-[(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl] (2R)-2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl]-4-oxohenicosanedioate (CID 158822158) is 21-O-tert-butyl 1-O-[(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl] (2R)-2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl]-4-oxohenicosanedioate.
What is the SMILES notation for 21-O-tert-butyl 1-O-[(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl] (2R)-2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl]-4-oxohenicosanedioate?
The canonical SMILES for 21-O-tert-butyl 1-O-[(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl] (2R)-2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl]-4-oxohenicosanedioate is Cc1ccc(C(OC(=O)[C@H](CCNC(=O)OCC2c3ccccc3-c3ccccc32)CC(=O)CCCCCCCCCCCCCCCCC(=O)OC(C)(C)C)(c2ccccc2)c2ccccc2Cl)cc1.
What is the InChIKey of 21-O-tert-butyl 1-O-[(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl] (2R)-2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl]-4-oxohenicosanedioate?
The InChIKey is ZRHBOJUVBIXPPV-QURDUJAHSA-N. The full InChI is InChI=1S/C62H76ClNO7/c1-46-38-40-49(41-39-46)62(48-28-18-17-19-29-48,56-35-26-27-36-57(56)63)71-59(67)47(42-43-64-60(68)69-45-55-53-33-24-22-31-51(53)52-32-23-25-34-54(52)55)44-50(65)30-20-15-13-11-9-7-5-6-8-10-12-14-16-21-37-58(66)70-61(2,3)4/h17-19,22-29,31-36,38-41,47,55H,5-16,20-21,30,37,42-45H2,1-4H3,(H,64,68)/t47-,62?/m1/s1.
What are the key properties of 21-O-tert-butyl 1-O-[(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl] (2R)-2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl]-4-oxohenicosanedioate?
21-O-tert-butyl 1-O-[(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl] (2R)-2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl]-4-oxohenicosanedioate has a molecular weight of 982.74 g/mol, XLogP of 15.57, 29 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 21-O-tert-butyl 1-O-[(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl] (2R)-2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl]-4-oxohenicosanedioate is sourced from PubChem (CID 158822158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).