[(2-chlorophenyl)-(4-cyclononylphenyl)-phenylmethyl] (3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[methyl-(3-oxo-3-prop-2-enoxypropyl)amino]-4-oxobutanoate

C54H57ClN2O7 — CID 167030765

IUPAC[(2-chlorophenyl)-(4-cyclononylphenyl)-phenylmethyl] (3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[methyl-(3-oxo-3-prop-2-enoxypropyl)amino]-4-oxobutanoate
SMILESC=CCOC(=O)CCN(C)C(=O)[C@H](CC(=O)OC(c1ccccc1)(c1ccc(C2CCCCCCCC2)cc1)c1ccccc1Cl)NC(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C54H57ClN2O7/c1-3-35-62-50(58)33-34-57(2)52(60)49(56-53(61)63-37-46-44-25-15-13-23-42(44)43-24-14-16-26-45(43)46)36-51(59)64-54(40-21-11-8-12-22-40,47-27-17-18-28-48(47)55)41-31-29-39(30-32-41)38-19-9-6-4-5-7-10-20-38/h3,8,11-18,21-32,38,46,49H,1,4-7,9-10,19-20,33-37H2,2H3,(H,56,61)/t49-,54?/m0/s1
InChIKeyHFPXGTRBHWAGLC-GORDMYRASA-N
MW881.51 g/mol
LogP11.27
Rot. Bonds16

About [(2-chlorophenyl)-(4-cyclononylphenyl)-phenylmethyl] (3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[methyl-(3-oxo-3-prop-2-enoxypropyl)amino]-4-oxobutanoate

[(2-chlorophenyl)-(4-cyclononylphenyl)-phenylmethyl] (3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[methyl-(3-oxo-3-prop-2-enoxypropyl)amino]-4-oxobutanoate (PubChem CID 167030765) has the molecular formula C54H57ClN2O7 and a molecular weight of 881.51 g/mol. Its IUPAC name is [(2-chlorophenyl)-(4-cyclononylphenyl)-phenylmethyl] (3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[methyl-(3-oxo-3-prop-2-enoxypropyl)amino]-4-oxobutanoate.

Molecular Properties

Compound Name[(2-chlorophenyl)-(4-cyclononylphenyl)-phenylmethyl] (3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[methyl-(3-oxo-3-prop-2-enoxypropyl)amino]-4-oxobutanoate
PubChem CID167030765
Molecular FormulaC54H57ClN2O7
Molecular Weight881.51 g/mol
Exact Mass880.39
IUPAC Name[(2-chlorophenyl)-(4-cyclononylphenyl)-phenylmethyl] (3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[methyl-(3-oxo-3-prop-2-enoxypropyl)amino]-4-oxobutanoate
SMILESC=CCOC(=O)CCN(C)C(=O)[C@H](CC(=O)OC(c1ccccc1)(c1ccc(C2CCCCCCCC2)cc1)c1ccccc1Cl)NC(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C54H57ClN2O7/c1-3-35-62-50(58)33-34-57(2)52(60)49(56-53(61)63-37-46-44-25-15-13-23-42(44)43-24-14-16-26-45(43)46)36-51(59)64-54(40-21-11-8-12-22-40,47-27-17-18-28-48(47)55)41-31-29-39(30-32-41)38-19-9-6-4-5-7-10-20-38/h3,8,11-18,21-32,38,46,49H,1,4-7,9-10,19-20,33-37H2,2H3,(H,56,61)/t49-,54?/m0/s1
InChIKeyHFPXGTRBHWAGLC-GORDMYRASA-N
XLogP11.27
TPSA111.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500881.51
LogP ≤ 511.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(2-chlorophenyl)-(4-cyclononylphenyl)-phenylmethyl] (3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[methyl-(3-oxo-3-prop-2-enoxypropyl)amino]-4-oxobutanoate 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-cyclodecylphenyl)-phenylmethyl] (3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[methyl(octyl)amino]-4-oxobutanoate
CID 155088512
[(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-methylphenyl)-phenylmethyl] (3S)-4-(dimethylamino)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoate
CID 168737538
[(2-chlorophenyl)-(4-cyclooctylphenyl)-phenylmethyl] (3R)-3-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]butanoate
CID 167140772
[(2-chlorophenyl)-diphenylmethyl] 3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-piperidin-1-ylbutanoate
CID 170161933
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)-(4-cyclononylphenyl)-phenylmethyl] (3R)-3-[[(2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-methylbutanoyl]-methylamino]butanoate
CID 167140766
[(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-cyclononylphenyl)-phenylmethyl] (3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[methyl-(3-oxo-3-prop-2-enoxypropyl)amino]-4-oxobutanoate?
The IUPAC name of [(2-chlorophenyl)-(4-cyclononylphenyl)-phenylmethyl] (3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[methyl-(3-oxo-3-prop-2-enoxypropyl)amino]-4-oxobutanoate (CID 167030765) is [(2-chlorophenyl)-(4-cyclononylphenyl)-phenylmethyl] (3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[methyl-(3-oxo-3-prop-2-enoxypropyl)amino]-4-oxobutanoate.
What is the SMILES notation for [(2-chlorophenyl)-(4-cyclononylphenyl)-phenylmethyl] (3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[methyl-(3-oxo-3-prop-2-enoxypropyl)amino]-4-oxobutanoate?
The canonical SMILES for [(2-chlorophenyl)-(4-cyclononylphenyl)-phenylmethyl] (3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[methyl-(3-oxo-3-prop-2-enoxypropyl)amino]-4-oxobutanoate is C=CCOC(=O)CCN(C)C(=O)[C@H](CC(=O)OC(c1ccccc1)(c1ccc(C2CCCCCCCC2)cc1)c1ccccc1Cl)NC(=O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of [(2-chlorophenyl)-(4-cyclononylphenyl)-phenylmethyl] (3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[methyl-(3-oxo-3-prop-2-enoxypropyl)amino]-4-oxobutanoate?
The InChIKey is HFPXGTRBHWAGLC-GORDMYRASA-N. The full InChI is InChI=1S/C54H57ClN2O7/c1-3-35-62-50(58)33-34-57(2)52(60)49(56-53(61)63-37-46-44-25-15-13-23-42(44)43-24-14-16-26-45(43)46)36-51(59)64-54(40-21-11-8-12-22-40,47-27-17-18-28-48(47)55)41-31-29-39(30-32-41)38-19-9-6-4-5-7-10-20-38/h3,8,11-18,21-32,38,46,49H,1,4-7,9-10,19-20,33-37H2,2H3,(H,56,61)/t49-,54?/m0/s1.
What are the key properties of [(2-chlorophenyl)-(4-cyclononylphenyl)-phenylmethyl] (3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[methyl-(3-oxo-3-prop-2-enoxypropyl)amino]-4-oxobutanoate?
[(2-chlorophenyl)-(4-cyclononylphenyl)-phenylmethyl] (3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[methyl-(3-oxo-3-prop-2-enoxypropyl)amino]-4-oxobutanoate has a molecular weight of 881.51 g/mol, XLogP of 11.27, 16 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2-chlorophenyl)-(4-cyclononylphenyl)-phenylmethyl] (3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[methyl-(3-oxo-3-prop-2-enoxypropyl)amino]-4-oxobutanoate is sourced from PubChem (CID 167030765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).