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

C79H82ClN3O10S — CID 130425514

IUPACtert-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
SMILESCC(C)(C)OC(=O)C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N[C@@H](CC(=O)OC(C)(C)C)C(=O)N[C@@H](CSC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)OC(c1ccccc1)(c1ccc(C2CCCCCC2)cc1)c1ccccc1Cl
InChIInChI=1S/C79H82ClN3O10S/c1-76(2,3)91-70(84)49-67(81-73(87)68(50-71(85)92-77(4,5)6)83-75(89)90-51-64-62-41-25-23-39-60(62)61-40-24-26-42-63(61)64)72(86)82-69(52-94-79(57-33-17-10-18-34-57,58-35-19-11-20-36-58)59-37-21-12-22-38-59)74(88)93-78(55-31-15-9-16-32-55,65-43-27-28-44-66(65)80)56-47-45-54(46-48-56)53-29-13-7-8-14-30-53/h9-12,15-28,31-48,53,64,67-69H,7-8,13-14,29-30,49-52H2,1-6H3,(H,81,87)(H,82,86)(H,83,89)/t67-,68-,69-,78?/m0/s1
InChIKeyCFYALTPGBQKRFT-NIUGDWRXSA-N
MW1301.06 g/mol
LogP15.68
Rot. Bonds23

About 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

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 (PubChem CID 130425514) has the molecular formula C79H82ClN3O10S and a molecular weight of 1301.06 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID130425514
Molecular FormulaC79H82ClN3O10S
Molecular Weight1301.06 g/mol
Exact Mass1299.54
IUPAC Nametert-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
SMILESCC(C)(C)OC(=O)C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N[C@@H](CC(=O)OC(C)(C)C)C(=O)N[C@@H](CSC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)OC(c1ccccc1)(c1ccc(C2CCCCCC2)cc1)c1ccccc1Cl
InChIInChI=1S/C79H82ClN3O10S/c1-76(2,3)91-70(84)49-67(81-73(87)68(50-71(85)92-77(4,5)6)83-75(89)90-51-64-62-41-25-23-39-60(62)61-40-24-26-42-63(61)64)72(86)82-69(52-94-79(57-33-17-10-18-34-57,58-35-19-11-20-36-58)59-37-21-12-22-38-59)74(88)93-78(55-31-15-9-16-32-55,65-43-27-28-44-66(65)80)56-47-45-54(46-48-56)53-29-13-7-8-14-30-53/h9-12,15-28,31-48,53,64,67-69H,7-8,13-14,29-30,49-52H2,1-6H3,(H,81,87)(H,82,86)(H,83,89)/t67-,68-,69-,78?/m0/s1
InChIKeyCFYALTPGBQKRFT-NIUGDWRXSA-N
XLogP15.68
TPSA175.43 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds23
Heavy Atoms94
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001301.06
LogP ≤ 515.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 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 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

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-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-cyclononylphenyl)-phenylmethyl] (2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]propanoate
CID 167139917
[(2-chlorophenyl)-(4-cyclodecylphenyl)-phenylmethyl] (3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[methyl(octyl)amino]-4-oxobutanoate
CID 155088512
tert-butyl (3S)-3-amino-4-[[(2R)-1-[(2-chlorophenyl)-(4-methylphenyl)-phenylmethoxy]-1-oxo-3-tritylsulfanylpropan-2-yl]amino]-4-oxobutanoate
CID 153492232
[(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)-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
[(2-chlorophenyl)-diphenylmethyl] (2R)-3-(tert-butyldisulfanyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate
CID 102507999
[(2-chlorophenyl)-diphenylmethyl] (3S)-4-(4-tert-butylpiperidin-1-yl)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoate
CID 175256760
[(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl] (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2-methylpropan-2-yl)oxy]propanoate
CID 51341278

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)OC(=O)C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N[C@@H](CC(=O)OC(C)(C)C)C(=O)N[C@@H](CSC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)OC(c1ccccc1)(c1ccc(C2CCCCCC2)cc1)c1ccccc1Cl.
What is the InChIKey of 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?
The InChIKey is CFYALTPGBQKRFT-NIUGDWRXSA-N. The full InChI is InChI=1S/C79H82ClN3O10S/c1-76(2,3)91-70(84)49-67(81-73(87)68(50-71(85)92-77(4,5)6)83-75(89)90-51-64-62-41-25-23-39-60(62)61-40-24-26-42-63(61)64)72(86)82-69(52-94-79(57-33-17-10-18-34-57,58-35-19-11-20-36-58)59-37-21-12-22-38-59)74(88)93-78(55-31-15-9-16-32-55,65-43-27-28-44-66(65)80)56-47-45-54(46-48-56)53-29-13-7-8-14-30-53/h9-12,15-28,31-48,53,64,67-69H,7-8,13-14,29-30,49-52H2,1-6H3,(H,81,87)(H,82,86)(H,83,89)/t67-,68-,69-,78?/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 1301.06 g/mol, XLogP of 15.68, 23 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 130425514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).