[(2S)-1-[[(2S)-1-[4-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-methylanilino]-6-[[(4-methylphenyl)-diphenylmethyl]amino]-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamic acid

C60H66N4O5Si — CID 174056497

IUPAC[(2S)-1-[[(2S)-1-[4-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-methylanilino]-6-[[(4-methylphenyl)-diphenylmethyl]amino]-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamic acid
SMILESCc1ccc(C(NCCCC[C@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)O)C(=O)Nc2ccc(CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)cc2C)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C60H66N4O5Si/c1-44-34-37-50(38-35-44)60(48-25-13-7-14-26-48,49-27-15-8-16-28-49)61-40-22-21-33-54(63-57(66)55(64-58(67)68)42-46-23-11-6-12-24-46)56(65)62-53-39-36-47(41-45(53)2)43-69-70(59(3,4)5,51-29-17-9-18-30-51)52-31-19-10-20-32-52/h6-20,23-32,34-39,41,54-55,61,64H,21-22,33,40,42-43H2,1-5H3,(H,62,65)(H,63,66)(H,67,68)/t54-,55-/m0/s1
InChIKeyVLKXUALSTPQKLO-XFSNFYKNSA-N
MW951.30 g/mol
LogP10.43
Rot. Bonds21

About [(2S)-1-[[(2S)-1-[4-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-methylanilino]-6-[[(4-methylphenyl)-diphenylmethyl]amino]-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamic acid

[(2S)-1-[[(2S)-1-[4-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-methylanilino]-6-[[(4-methylphenyl)-diphenylmethyl]amino]-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamic acid (PubChem CID 174056497) has the molecular formula C60H66N4O5Si and a molecular weight of 951.30 g/mol. Its IUPAC name is [(2S)-1-[[(2S)-1-[4-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-methylanilino]-6-[[(4-methylphenyl)-diphenylmethyl]amino]-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamic acid.

Molecular Properties

Compound Name[(2S)-1-[[(2S)-1-[4-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-methylanilino]-6-[[(4-methylphenyl)-diphenylmethyl]amino]-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamic acid
PubChem CID174056497
Molecular FormulaC60H66N4O5Si
Molecular Weight951.30 g/mol
Exact Mass950.48
IUPAC Name[(2S)-1-[[(2S)-1-[4-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-methylanilino]-6-[[(4-methylphenyl)-diphenylmethyl]amino]-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamic acid
SMILESCc1ccc(C(NCCCC[C@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)O)C(=O)Nc2ccc(CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)cc2C)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C60H66N4O5Si/c1-44-34-37-50(38-35-44)60(48-25-13-7-14-26-48,49-27-15-8-16-28-49)61-40-22-21-33-54(63-57(66)55(64-58(67)68)42-46-23-11-6-12-24-46)56(65)62-53-39-36-47(41-45(53)2)43-69-70(59(3,4)5,51-29-17-9-18-30-51)52-31-19-10-20-32-52/h6-20,23-32,34-39,41,54-55,61,64H,21-22,33,40,42-43H2,1-5H3,(H,62,65)(H,63,66)(H,67,68)/t54-,55-/m0/s1
InChIKeyVLKXUALSTPQKLO-XFSNFYKNSA-N
XLogP10.43
TPSA128.79 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds21
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500951.30
LogP ≤ 510.43
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-amino-N-[4-[[tert-butyl(diphenyl)silyl]oxymethyl]phenyl]-6-[[(4-methylphenyl)-diphenylmethyl]amino]hexanamide
CID 175730276
(2S)-2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(3-amino-3-oxopropoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-N-[(2S)-1-[4-[[tert-butyl(diphenyl)silyl]oxymethyl]anilino]-6-[[(4-methylphenyl)-diphenylmethyl]amino]-1-oxohexan-2-yl]-3-methylbutanamide
CID 166592235
[1-[[1-[4-(hydroxymethyl)anilino]-6-[[(4-methylphenyl)-diphenylmethyl]amino]-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]azanium
CID 139253450
9H-fluoren-9-ylmethyl N-[(2S)-1-[4-[[tert-butyl(diphenyl)silyl]oxymethyl]anilino]-6-[[(2-methylphenyl)-diphenylmethyl]amino]-1-oxohexan-2-yl]carbamate
CID 172811938
(2S)-2-[[(2S)-2-[3-[2-[2-[2-[2-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-phenylpropanoyl]amino]-N-(4-methylphenyl)-6-[[(4-methylphenyl)-diphenylmethyl]amino]hexanamide
CID 174056492
(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-N-[4-(hydroxymethyl)phenyl]-6-[[(4-methoxyphenyl)-diphenylmethyl]amino]hexanamide
CID 10886910
9H-fluoren-9-ylmethyl N-[(2S)-1-[[(2S)-1-[4-(hydroxymethyl)anilino]-6-[[(4-methoxyphenyl)-diphenylmethyl]amino]-1-oxohexan-2-yl]amino]-3-(4-nitrophenyl)-1-oxopropan-2-yl]carbamate
CID 86718856
(2S)-2-[[(2S)-2-amino-3-(3,4-dichlorophenyl)propanoyl]amino]-N-[4-(hydroxymethyl)phenyl]-6-[[(4-methoxyphenyl)-diphenylmethyl]amino]hexanamide
CID 123690148
[4-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]-6-(tritylamino)hexanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate
CID 135393462
(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]-6-[[(4-methylphenyl)-diphenylmethyl]amino]hexanoic acid
CID 177208083
6-amino-2-[[(2R)-2-[[(2S)-2-aminopropanoyl]amino]-3-phenylpropanoyl]amino]-N-(4-methylphenyl)hexanamide
CID 135202870
6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[2-[[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-5-oxo-5-(tritylamino)pentanoyl]amino]hexanoic acid
CID 174936293

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[[(2S)-1-[4-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-methylanilino]-6-[[(4-methylphenyl)-diphenylmethyl]amino]-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamic acid?
The IUPAC name of [(2S)-1-[[(2S)-1-[4-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-methylanilino]-6-[[(4-methylphenyl)-diphenylmethyl]amino]-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamic acid (CID 174056497) is [(2S)-1-[[(2S)-1-[4-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-methylanilino]-6-[[(4-methylphenyl)-diphenylmethyl]amino]-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamic acid.
What is the SMILES notation for [(2S)-1-[[(2S)-1-[4-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-methylanilino]-6-[[(4-methylphenyl)-diphenylmethyl]amino]-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamic acid?
The canonical SMILES for [(2S)-1-[[(2S)-1-[4-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-methylanilino]-6-[[(4-methylphenyl)-diphenylmethyl]amino]-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamic acid is Cc1ccc(C(NCCCC[C@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)O)C(=O)Nc2ccc(CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)cc2C)(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of [(2S)-1-[[(2S)-1-[4-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-methylanilino]-6-[[(4-methylphenyl)-diphenylmethyl]amino]-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamic acid?
The InChIKey is VLKXUALSTPQKLO-XFSNFYKNSA-N. The full InChI is InChI=1S/C60H66N4O5Si/c1-44-34-37-50(38-35-44)60(48-25-13-7-14-26-48,49-27-15-8-16-28-49)61-40-22-21-33-54(63-57(66)55(64-58(67)68)42-46-23-11-6-12-24-46)56(65)62-53-39-36-47(41-45(53)2)43-69-70(59(3,4)5,51-29-17-9-18-30-51)52-31-19-10-20-32-52/h6-20,23-32,34-39,41,54-55,61,64H,21-22,33,40,42-43H2,1-5H3,(H,62,65)(H,63,66)(H,67,68)/t54-,55-/m0/s1.
What are the key properties of [(2S)-1-[[(2S)-1-[4-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-methylanilino]-6-[[(4-methylphenyl)-diphenylmethyl]amino]-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamic acid?
[(2S)-1-[[(2S)-1-[4-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-methylanilino]-6-[[(4-methylphenyl)-diphenylmethyl]amino]-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamic acid has a molecular weight of 951.30 g/mol, XLogP of 10.43, 21 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[[(2S)-1-[4-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-methylanilino]-6-[[(4-methylphenyl)-diphenylmethyl]amino]-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamic acid is sourced from PubChem (CID 174056497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).