[(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl] (3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-hydroxypentanoate

C40H36ClNO5 — CID 59963061

IUPAC[(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl] (3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-hydroxypentanoate
SMILESCC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(O)C(=O)OC(c1ccccc1)(c1ccc(C)cc1)c1ccccc1Cl
InChIInChI=1S/C40H36ClNO5/c1-3-36(42-39(45)46-25-33-31-17-9-7-15-29(31)30-16-8-10-18-32(30)33)37(43)38(44)47-40(27-13-5-4-6-14-27,28-23-21-26(2)22-24-28)34-19-11-12-20-35(34)41/h4-24,33,36-37,43H,3,25H2,1-2H3,(H,42,45)/t36-,37?,40?/m0/s1
InChIKeyCLPLKFLVNXDGCG-GTAGSRNNSA-N
MW646.18 g/mol
LogP8.16
Rot. Bonds10

About [(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl] (3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-hydroxypentanoate

[(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl] (3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-hydroxypentanoate (PubChem CID 59963061) has the molecular formula C40H36ClNO5 and a molecular weight of 646.18 g/mol. Its IUPAC name is [(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl] (3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-hydroxypentanoate.

Molecular Properties

Compound Name[(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl] (3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-hydroxypentanoate
PubChem CID59963061
Molecular FormulaC40H36ClNO5
Molecular Weight646.18 g/mol
Exact Mass645.23
IUPAC Name[(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl] (3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-hydroxypentanoate
SMILESCC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(O)C(=O)OC(c1ccccc1)(c1ccc(C)cc1)c1ccccc1Cl
InChIInChI=1S/C40H36ClNO5/c1-3-36(42-39(45)46-25-33-31-17-9-7-15-29(31)30-16-8-10-18-32(30)33)37(43)38(44)47-40(27-13-5-4-6-14-27,28-23-21-26(2)22-24-28)34-19-11-12-20-35(34)41/h4-24,33,36-37,43H,3,25H2,1-2H3,(H,42,45)/t36-,37?,40?/m0/s1
InChIKeyCLPLKFLVNXDGCG-GTAGSRNNSA-N
XLogP8.16
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.18
LogP ≤ 58.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(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] 2-(9H-fluoren-9-ylmethoxycarbonylamino)acetate
CID 51341072
1-O-tert-butyl 5-O-[(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl] (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanedioate
CID 176765633
1-O-[(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl] 4-O-(9H-fluoren-9-ylmethyl) (2S)-2-[(2S)-butan-2-yl]butanedioate
CID 164960010
9H-fluoren-9-ylmethyl N-[(2R,3R)-1-[(2-chlorophenyl)-(4-methylphenyl)-phenylmethoxy]-3-[(2-methylpropan-2-yl)oxy]butan-2-yl]carbamate
CID 51341321
[(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl] (3S)-4-(dimethylamino)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoate
CID 168737538
[(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl] 3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate
CID 168737401
[(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl] (3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-(3-methylbutoxy)butanoate
CID 168737519
[(2-chlorophenyl)-diphenylmethyl] (2R)-3-(tert-butyldisulfanyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate
CID 102507999
[(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl] 2-[1-(9H-fluoren-9-ylmethoxycarbonylamino)cyclopentyl]acetate
CID 170523615
[(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-cyclononylphenyl)-phenylmethyl] (2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]propanoate
CID 167139917

Frequently Asked Questions

What is the IUPAC name of [(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl] (3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-hydroxypentanoate?
The IUPAC name of [(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl] (3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-hydroxypentanoate (CID 59963061) is [(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl] (3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-hydroxypentanoate.
What is the SMILES notation for [(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl] (3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-hydroxypentanoate?
The canonical SMILES for [(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl] (3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-hydroxypentanoate is CC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(O)C(=O)OC(c1ccccc1)(c1ccc(C)cc1)c1ccccc1Cl.
What is the InChIKey of [(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl] (3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-hydroxypentanoate?
The InChIKey is CLPLKFLVNXDGCG-GTAGSRNNSA-N. The full InChI is InChI=1S/C40H36ClNO5/c1-3-36(42-39(45)46-25-33-31-17-9-7-15-29(31)30-16-8-10-18-32(30)33)37(43)38(44)47-40(27-13-5-4-6-14-27,28-23-21-26(2)22-24-28)34-19-11-12-20-35(34)41/h4-24,33,36-37,43H,3,25H2,1-2H3,(H,42,45)/t36-,37?,40?/m0/s1.
What are the key properties of [(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl] (3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-hydroxypentanoate?
[(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl] (3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-hydroxypentanoate has a molecular weight of 646.18 g/mol, XLogP of 8.16, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl] (3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-hydroxypentanoate is sourced from PubChem (CID 59963061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).