[(2-chlorophenyl)-(4-cyclononylphenyl)-phenylmethyl] (2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]propanoate

C49H51ClN2O5 — CID 167139917

IUPAC[(2-chlorophenyl)-(4-cyclononylphenyl)-phenylmethyl] (2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]propanoate
SMILESC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N[C@@H](C)C(=O)OC(c1ccccc1)(c1ccc(C2CCCCCCCC2)cc1)c1ccccc1Cl
InChIInChI=1S/C49H51ClN2O5/c1-33(52-48(55)56-32-43-41-24-14-12-22-39(41)40-23-13-15-25-42(40)43)46(53)51-34(2)47(54)57-49(37-20-10-7-11-21-37,44-26-16-17-27-45(44)50)38-30-28-36(29-31-38)35-18-8-5-3-4-6-9-19-35/h7,10-17,20-31,33-35,43H,3-6,8-9,18-19,32H2,1-2H3,(H,51,53)(H,52,55)/t33-,34-,49?/m0/s1
InChIKeyFBKMDKJYUKGHHO-DIJSJKGPSA-N
MW783.41 g/mol
LogP10.82
Rot. Bonds11

About [(2-chlorophenyl)-(4-cyclononylphenyl)-phenylmethyl] (2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]propanoate

[(2-chlorophenyl)-(4-cyclononylphenyl)-phenylmethyl] (2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]propanoate (PubChem CID 167139917) has the molecular formula C49H51ClN2O5 and a molecular weight of 783.41 g/mol. Its IUPAC name is [(2-chlorophenyl)-(4-cyclononylphenyl)-phenylmethyl] (2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]propanoate.

Molecular Properties

Compound Name[(2-chlorophenyl)-(4-cyclononylphenyl)-phenylmethyl] (2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]propanoate
PubChem CID167139917
Molecular FormulaC49H51ClN2O5
Molecular Weight783.41 g/mol
Exact Mass782.35
IUPAC Name[(2-chlorophenyl)-(4-cyclononylphenyl)-phenylmethyl] (2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]propanoate
SMILESC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N[C@@H](C)C(=O)OC(c1ccccc1)(c1ccc(C2CCCCCCCC2)cc1)c1ccccc1Cl
InChIInChI=1S/C49H51ClN2O5/c1-33(52-48(55)56-32-43-41-24-14-12-22-39(41)40-23-13-15-25-42(40)43)46(53)51-34(2)47(54)57-49(37-20-10-7-11-21-37,44-26-16-17-27-45(44)50)38-30-28-36(29-31-38)35-18-8-5-3-4-6-9-19-35/h7,10-17,20-31,33-35,43H,3-6,8-9,18-19,32H2,1-2H3,(H,51,53)(H,52,55)/t33-,34-,49?/m0/s1
InChIKeyFBKMDKJYUKGHHO-DIJSJKGPSA-N
XLogP10.82
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500783.41
LogP ≤ 510.82
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-cyclooctylphenyl)-phenylmethyl] (3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-piperidin-1-ylbutanoate
CID 146562506
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)-(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-cyclodecylphenyl)-phenylmethyl] (3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[methyl(octyl)amino]-4-oxobutanoate
CID 155088512
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
[(2-chlorophenyl)-(4-cyclononylphenyl)-phenylmethyl] (3R)-3-[[(2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-methylbutanoyl]-methylamino]butanoate
CID 167140766
[(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-methylphenyl)-phenylmethyl] (3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-hydroxypentanoate
CID 59963061
[(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl] (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2-methylpropan-2-yl)oxy]propanoate
CID 51341278
[(2-chlorophenyl)-diphenylmethyl] 3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-piperidin-1-ylbutanoate
CID 170161933
[(2-chlorophenyl)-diphenylmethyl] (3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-pyrrolidin-1-ylbutanoate
CID 170341958

Frequently Asked Questions

What is the IUPAC name of [(2-chlorophenyl)-(4-cyclononylphenyl)-phenylmethyl] (2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]propanoate?
The IUPAC name of [(2-chlorophenyl)-(4-cyclononylphenyl)-phenylmethyl] (2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]propanoate (CID 167139917) is [(2-chlorophenyl)-(4-cyclononylphenyl)-phenylmethyl] (2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]propanoate.
What is the SMILES notation for [(2-chlorophenyl)-(4-cyclononylphenyl)-phenylmethyl] (2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]propanoate?
The canonical SMILES for [(2-chlorophenyl)-(4-cyclononylphenyl)-phenylmethyl] (2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]propanoate is C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N[C@@H](C)C(=O)OC(c1ccccc1)(c1ccc(C2CCCCCCCC2)cc1)c1ccccc1Cl.
What is the InChIKey of [(2-chlorophenyl)-(4-cyclononylphenyl)-phenylmethyl] (2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]propanoate?
The InChIKey is FBKMDKJYUKGHHO-DIJSJKGPSA-N. The full InChI is InChI=1S/C49H51ClN2O5/c1-33(52-48(55)56-32-43-41-24-14-12-22-39(41)40-23-13-15-25-42(40)43)46(53)51-34(2)47(54)57-49(37-20-10-7-11-21-37,44-26-16-17-27-45(44)50)38-30-28-36(29-31-38)35-18-8-5-3-4-6-9-19-35/h7,10-17,20-31,33-35,43H,3-6,8-9,18-19,32H2,1-2H3,(H,51,53)(H,52,55)/t33-,34-,49?/m0/s1.
What are the key properties of [(2-chlorophenyl)-(4-cyclononylphenyl)-phenylmethyl] (2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]propanoate?
[(2-chlorophenyl)-(4-cyclononylphenyl)-phenylmethyl] (2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]propanoate has a molecular weight of 783.41 g/mol, XLogP of 10.82, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2-chlorophenyl)-(4-cyclononylphenyl)-phenylmethyl] (2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]propanoate is sourced from PubChem (CID 167139917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).