(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

C75H104N4O13Si — CID 166592235

IUPAC(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
SMILESCc1ccc(C(NCCCC[C@H](NC(=O)[C@@H](CCOCCOCCOCCOCCOCCOCCOCCOCCOCCC(N)=O)C(C)C)C(=O)Nc2ccc(CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)cc2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C75H104N4O13Si/c1-60(2)69(38-41-83-43-45-85-47-49-87-51-53-89-55-57-91-58-56-90-54-52-88-50-48-86-46-44-84-42-39-71(76)80)72(81)79-70(29-19-20-40-77-75(63-21-11-7-12-22-63,64-23-13-8-14-24-64)65-34-30-61(3)31-35-65)73(82)78-66-36-32-62(33-37-66)59-92-93(74(4,5)6,67-25-15-9-16-26-67)68-27-17-10-18-28-68/h7-18,21-28,30-37,60,69-70,77H,19-20,29,38-59H2,1-6H3,(H2,76,80)(H,78,82)(H,79,81)/t69-,70-/m0/s1
InChIKeyXJRNDHQKIKOWGM-LAZBEUIPSA-N
MW1297.76 g/mol
LogP9.93
Rot. Bonds49

About (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

(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 (PubChem CID 166592235) has the molecular formula C75H104N4O13Si and a molecular weight of 1297.76 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID166592235
Molecular FormulaC75H104N4O13Si
Molecular Weight1297.76 g/mol
Exact Mass1296.74
IUPAC Name(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
SMILESCc1ccc(C(NCCCC[C@H](NC(=O)[C@@H](CCOCCOCCOCCOCCOCCOCCOCCOCCOCCC(N)=O)C(C)C)C(=O)Nc2ccc(CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)cc2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C75H104N4O13Si/c1-60(2)69(38-41-83-43-45-85-47-49-87-51-53-89-55-57-91-58-56-90-54-52-88-50-48-86-46-44-84-42-39-71(76)80)72(81)79-70(29-19-20-40-77-75(63-21-11-7-12-22-63,64-23-13-8-14-24-64)65-34-30-61(3)31-35-65)73(82)78-66-36-32-62(33-37-66)59-92-93(74(4,5)6,67-25-15-9-16-26-67)68-27-17-10-18-28-68/h7-18,21-28,30-37,60,69-70,77H,19-20,29,38-59H2,1-6H3,(H2,76,80)(H,78,82)(H,79,81)/t69-,70-/m0/s1
InChIKeyXJRNDHQKIKOWGM-LAZBEUIPSA-N
XLogP9.93
TPSA205.62 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds49
Heavy Atoms93
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001297.76
LogP ≤ 59.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

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'}

Analyze (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 with MolForge

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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)-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
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
[4-[[(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-methylbutanoyl]amino]-6-[[(4-methylphenyl)-diphenylmethyl]amino]hexanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate
CID 175727759
(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
[1-[[1-[4-(hydroxymethyl)anilino]-6-[[(4-methylphenyl)-diphenylmethyl]amino]-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]azanium
CID 139253450
(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-N-[4-(hydroxymethyl)phenyl]-6-[[(4-methoxyphenyl)-diphenylmethyl]amino]hexanamide
CID 10886910
(2S)-2-[[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]acetyl]amino]-6-[[(4-methoxyphenyl)-diphenylmethyl]amino]-N-(4-methylphenyl)hexanamide
CID 174050739
(2S)-2-[[(2S)-2-amino-3-(3,4-dichlorophenyl)propanoyl]amino]-N-[4-(hydroxymethyl)phenyl]-6-[[(4-methoxyphenyl)-diphenylmethyl]amino]hexanamide
CID 123690148
benzyl N-[(2S)-8-amino-1-anilino-1,8-dioxooctan-2-yl]carbamate
CID 90665505
(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]-6-[[(4-methylphenyl)-diphenylmethyl]amino]hexanoic acid
CID 177208083
(4S)-5-(4-methylanilino)-5-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid
CID 10690521

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1ccc(C(NCCCC[C@H](NC(=O)[C@@H](CCOCCOCCOCCOCCOCCOCCOCCOCCOCCC(N)=O)C(C)C)C(=O)Nc2ccc(CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)cc2)(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of (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?
The InChIKey is XJRNDHQKIKOWGM-LAZBEUIPSA-N. The full InChI is InChI=1S/C75H104N4O13Si/c1-60(2)69(38-41-83-43-45-85-47-49-87-51-53-89-55-57-91-58-56-90-54-52-88-50-48-86-46-44-84-42-39-71(76)80)72(81)79-70(29-19-20-40-77-75(63-21-11-7-12-22-63,64-23-13-8-14-24-64)65-34-30-61(3)31-35-65)73(82)78-66-36-32-62(33-37-66)59-92-93(74(4,5)6,67-25-15-9-16-26-67)68-27-17-10-18-28-68/h7-18,21-28,30-37,60,69-70,77H,19-20,29,38-59H2,1-6H3,(H2,76,80)(H,78,82)(H,79,81)/t69-,70-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 1297.76 g/mol, XLogP of 9.93, 49 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 166592235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).