[(2-chlorophenyl)-(4-cyclodecylphenyl)-phenylmethyl] (3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[methyl(octyl)amino]-4-oxobutanoate

C57H67ClN2O5 — CID 155088512

IUPAC[(2-chlorophenyl)-(4-cyclodecylphenyl)-phenylmethyl] (3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[methyl(octyl)amino]-4-oxobutanoate
SMILESCCCCCCCCN(C)C(=O)[C@H](CC(=O)OC(c1ccccc1)(c1ccc(C2CCCCCCCCC2)cc1)c1ccccc1Cl)NC(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C57H67ClN2O5/c1-3-4-5-6-12-24-39-60(2)55(62)53(59-56(63)64-41-50-48-31-20-18-29-46(48)47-30-19-21-32-49(47)50)40-54(61)65-57(44-27-16-13-17-28-44,51-33-22-23-34-52(51)58)45-37-35-43(36-38-45)42-25-14-10-8-7-9-11-15-26-42/h13,16-23,27-38,42,50,53H,3-12,14-15,24-26,39-41H2,1-2H3,(H,59,63)/t53-,57?/m0/s1
InChIKeyIQDNLCYSRTXJAU-OKXYDJHRSA-N
MW895.62 g/mol
LogP13.90
Rot. Bonds18

About [(2-chlorophenyl)-(4-cyclodecylphenyl)-phenylmethyl] (3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[methyl(octyl)amino]-4-oxobutanoate

[(2-chlorophenyl)-(4-cyclodecylphenyl)-phenylmethyl] (3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[methyl(octyl)amino]-4-oxobutanoate (PubChem CID 155088512) has the molecular formula C57H67ClN2O5 and a molecular weight of 895.62 g/mol. Its IUPAC name is [(2-chlorophenyl)-(4-cyclodecylphenyl)-phenylmethyl] (3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[methyl(octyl)amino]-4-oxobutanoate.

Molecular Properties

Compound Name[(2-chlorophenyl)-(4-cyclodecylphenyl)-phenylmethyl] (3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[methyl(octyl)amino]-4-oxobutanoate
PubChem CID155088512
Molecular FormulaC57H67ClN2O5
Molecular Weight895.62 g/mol
Exact Mass894.47
IUPAC Name[(2-chlorophenyl)-(4-cyclodecylphenyl)-phenylmethyl] (3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[methyl(octyl)amino]-4-oxobutanoate
SMILESCCCCCCCCN(C)C(=O)[C@H](CC(=O)OC(c1ccccc1)(c1ccc(C2CCCCCCCCC2)cc1)c1ccccc1Cl)NC(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C57H67ClN2O5/c1-3-4-5-6-12-24-39-60(2)55(62)53(59-56(63)64-41-50-48-31-20-18-29-46(48)47-30-19-21-32-49(47)50)40-54(61)65-57(44-27-16-13-17-28-44,51-33-22-23-34-52(51)58)45-37-35-43(36-38-45)42-25-14-10-8-7-9-11-15-26-42/h13,16-23,27-38,42,50,53H,3-12,14-15,24-26,39-41H2,1-2H3,(H,59,63)/t53-,57?/m0/s1
InChIKeyIQDNLCYSRTXJAU-OKXYDJHRSA-N
XLogP13.90
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500895.62
LogP ≤ 513.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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-cyclononylphenyl)-phenylmethyl] (3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[methyl-(3-oxo-3-prop-2-enoxypropyl)amino]-4-oxobutanoate
CID 167030765
[(2-chlorophenyl)-(4-cyclooctylphenyl)-phenylmethyl] (3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-piperidin-1-ylbutanoate
CID 146562506
[(2-chlorophenyl)-(4-cyclododecylphenyl)-phenylmethyl] (3S)-4-(4-tert-butylpiperidin-1-yl)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoate
CID 155088493
[(2-chlorophenyl)-(4-cyclooctylphenyl)-phenylmethyl] (3R)-3-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]butanoate
CID 167140772
[(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl] (3S)-4-(dimethylamino)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoate
CID 168737538
[(2-chlorophenyl)-diphenylmethyl] 3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-piperidin-1-ylbutanoate
CID 170161933
[(2-chlorophenyl)-(4-cyclononylphenyl)-phenylmethyl] (3R)-3-[[(2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-methylbutanoyl]-methylamino]butanoate
CID 167140766
tert-butyl (3S)-4-[[(2R)-1-[(2-chlorophenyl)-(4-cycloheptylphenyl)-phenylmethoxy]-1-oxo-3-tritylsulfanylpropan-2-yl]amino]-3-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-4-oxobutanoate
CID 130425514
[(2-chlorophenyl)-diphenylmethyl] (3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-pyrrolidin-1-ylbutanoate
CID 170341958
[(2-chlorophenyl)-(4-cyclononylphenyl)-phenylmethyl] (2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]propanoate
CID 167139917
[(2-chlorophenyl)-diphenylmethyl] (3S)-4-(4-tert-butylpiperidin-1-yl)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoate
CID 175256760
tert-butyl (3S)-4-[[(2R)-1-[(2-chlorophenyl)-(4-cycloheptylphenyl)-phenylmethoxy]-3-[(4-methoxyphenyl)-diphenylmethyl]sulfanyl-1-oxopropan-2-yl]amino]-3-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-4-oxobutanoate
CID 129083121

Frequently Asked Questions

What is the IUPAC name of [(2-chlorophenyl)-(4-cyclodecylphenyl)-phenylmethyl] (3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[methyl(octyl)amino]-4-oxobutanoate?
The IUPAC name of [(2-chlorophenyl)-(4-cyclodecylphenyl)-phenylmethyl] (3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[methyl(octyl)amino]-4-oxobutanoate (CID 155088512) is [(2-chlorophenyl)-(4-cyclodecylphenyl)-phenylmethyl] (3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[methyl(octyl)amino]-4-oxobutanoate.
What is the SMILES notation for [(2-chlorophenyl)-(4-cyclodecylphenyl)-phenylmethyl] (3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[methyl(octyl)amino]-4-oxobutanoate?
The canonical SMILES for [(2-chlorophenyl)-(4-cyclodecylphenyl)-phenylmethyl] (3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[methyl(octyl)amino]-4-oxobutanoate is CCCCCCCCN(C)C(=O)[C@H](CC(=O)OC(c1ccccc1)(c1ccc(C2CCCCCCCCC2)cc1)c1ccccc1Cl)NC(=O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of [(2-chlorophenyl)-(4-cyclodecylphenyl)-phenylmethyl] (3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[methyl(octyl)amino]-4-oxobutanoate?
The InChIKey is IQDNLCYSRTXJAU-OKXYDJHRSA-N. The full InChI is InChI=1S/C57H67ClN2O5/c1-3-4-5-6-12-24-39-60(2)55(62)53(59-56(63)64-41-50-48-31-20-18-29-46(48)47-30-19-21-32-49(47)50)40-54(61)65-57(44-27-16-13-17-28-44,51-33-22-23-34-52(51)58)45-37-35-43(36-38-45)42-25-14-10-8-7-9-11-15-26-42/h13,16-23,27-38,42,50,53H,3-12,14-15,24-26,39-41H2,1-2H3,(H,59,63)/t53-,57?/m0/s1.
What are the key properties of [(2-chlorophenyl)-(4-cyclodecylphenyl)-phenylmethyl] (3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[methyl(octyl)amino]-4-oxobutanoate?
[(2-chlorophenyl)-(4-cyclodecylphenyl)-phenylmethyl] (3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[methyl(octyl)amino]-4-oxobutanoate has a molecular weight of 895.62 g/mol, XLogP of 13.90, 18 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2-chlorophenyl)-(4-cyclodecylphenyl)-phenylmethyl] (3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[methyl(octyl)amino]-4-oxobutanoate is sourced from PubChem (CID 155088512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).