tert-butyl N-[2-[3,5-bis[[[3-(hexanoylamino)phenyl]methyl-(pyridin-2-ylmethyl)amino]methyl]-4-hydroxyphenyl]ethyl]-N-[(4-phenylphenyl)methyl]carbamate

C66H79N7O5 — CID 162509927

IUPACtert-butyl N-[2-[3,5-bis[[[3-(hexanoylamino)phenyl]methyl-(pyridin-2-ylmethyl)amino]methyl]-4-hydroxyphenyl]ethyl]-N-[(4-phenylphenyl)methyl]carbamate
SMILESCCCCCC(=O)Nc1cccc(CN(Cc2ccccn2)Cc2cc(CCN(Cc3ccc(-c4ccccc4)cc3)C(=O)OC(C)(C)C)cc(CN(Cc3cccc(NC(=O)CCCCC)c3)Cc3ccccn3)c2O)c1
InChIInChI=1S/C66H79N7O5/c1-6-8-11-29-62(74)69-58-27-19-21-52(41-58)43-71(48-60-25-15-17-36-67-60)46-56-39-51(35-38-73(65(77)78-66(3,4)5)45-50-31-33-55(34-32-50)54-23-13-10-14-24-54)40-57(64(56)76)47-72(49-61-26-16-18-37-68-61)44-53-22-20-28-59(42-53)70-63(75)30-12-9-7-2/h10,13-28,31-34,36-37,39-42,76H,6-9,11-12,29-30,35,38,43-49H2,1-5H3,(H,69,74)(H,70,75)
InChIKeyHXOGEQHWQPUTLM-UHFFFAOYSA-N
MW1050.40 g/mol
LogP14.27
Rot. Bonds28

About tert-butyl N-[2-[3,5-bis[[[3-(hexanoylamino)phenyl]methyl-(pyridin-2-ylmethyl)amino]methyl]-4-hydroxyphenyl]ethyl]-N-[(4-phenylphenyl)methyl]carbamate

tert-butyl N-[2-[3,5-bis[[[3-(hexanoylamino)phenyl]methyl-(pyridin-2-ylmethyl)amino]methyl]-4-hydroxyphenyl]ethyl]-N-[(4-phenylphenyl)methyl]carbamate (PubChem CID 162509927) has the molecular formula C66H79N7O5 and a molecular weight of 1050.40 g/mol. Its IUPAC name is tert-butyl N-[2-[3,5-bis[[[3-(hexanoylamino)phenyl]methyl-(pyridin-2-ylmethyl)amino]methyl]-4-hydroxyphenyl]ethyl]-N-[(4-phenylphenyl)methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[3,5-bis[[[3-(hexanoylamino)phenyl]methyl-(pyridin-2-ylmethyl)amino]methyl]-4-hydroxyphenyl]ethyl]-N-[(4-phenylphenyl)methyl]carbamate
PubChem CID162509927
Molecular FormulaC66H79N7O5
Molecular Weight1050.40 g/mol
Exact Mass1049.61
IUPAC Nametert-butyl N-[2-[3,5-bis[[[3-(hexanoylamino)phenyl]methyl-(pyridin-2-ylmethyl)amino]methyl]-4-hydroxyphenyl]ethyl]-N-[(4-phenylphenyl)methyl]carbamate
SMILESCCCCCC(=O)Nc1cccc(CN(Cc2ccccn2)Cc2cc(CCN(Cc3ccc(-c4ccccc4)cc3)C(=O)OC(C)(C)C)cc(CN(Cc3cccc(NC(=O)CCCCC)c3)Cc3ccccn3)c2O)c1
InChIInChI=1S/C66H79N7O5/c1-6-8-11-29-62(74)69-58-27-19-21-52(41-58)43-71(48-60-25-15-17-36-67-60)46-56-39-51(35-38-73(65(77)78-66(3,4)5)45-50-31-33-55(34-32-50)54-23-13-10-14-24-54)40-57(64(56)76)47-72(49-61-26-16-18-37-68-61)44-53-22-20-28-59(42-53)70-63(75)30-12-9-7-2/h10,13-28,31-34,36-37,39-42,76H,6-9,11-12,29-30,35,38,43-49H2,1-5H3,(H,69,74)(H,70,75)
InChIKeyHXOGEQHWQPUTLM-UHFFFAOYSA-N
XLogP14.27
TPSA140.23 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds28
Heavy Atoms78
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001050.40
LogP ≤ 514.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2,6-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-propylphenol;ethane
CID 157384836
tert-butyl N-[[4-[(3-benzamidophenyl)methoxy]phenyl]methyl]-N-(2-phenylethyl)carbamate
CID 45280824
tert-butyl N-[[4-[[3-(cyclopropanecarbonylamino)phenyl]methoxy]phenyl]methyl]-N-(2-phenylethyl)carbamate
CID 45280827
1-(4-dodecylphenyl)-N,N-bis(pyridin-2-ylmethyl)methanamine
CID 70525821
methyl 4-[4-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]butyl-[(4-phenylphenyl)methyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate
CID 162510038
2-[3-(hexanoylamino)phenyl]acetic acid
CID 65345952
tert-butyl 2-[[6-oxo-6-(4-sulfamoylanilino)hexyl]-(pyridin-2-ylmethyl)amino]acetate
CID 67421157
dizinc;N-[[2-[6-[2-[[bis(pyridin-2-ylmethyl)amino]methyl]-4-(4-nonylphenyl)phenoxy]hexoxy]-5-(4-nonylphenyl)phenyl]methyl]-1-pyridin-2-yl-N-(pyridin-2-ylmethyl)methanamine
CID 167379208
6-[4-[2-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl]pyridine-3-carboxylic acid
CID 141102959
8-amino-1-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-hydroxyphenyl]octan-3-one;bis(copper(1+));ethane;methane;hydrate
CID 162271524
1-[(4-tert-butylphenyl)methyl]-3-(3-methylphenyl)-1-(2-pyridin-2-ylethyl)urea
CID 42704672
5-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoic acid
CID 22006392

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[3,5-bis[[[3-(hexanoylamino)phenyl]methyl-(pyridin-2-ylmethyl)amino]methyl]-4-hydroxyphenyl]ethyl]-N-[(4-phenylphenyl)methyl]carbamate?
The IUPAC name of tert-butyl N-[2-[3,5-bis[[[3-(hexanoylamino)phenyl]methyl-(pyridin-2-ylmethyl)amino]methyl]-4-hydroxyphenyl]ethyl]-N-[(4-phenylphenyl)methyl]carbamate (CID 162509927) is tert-butyl N-[2-[3,5-bis[[[3-(hexanoylamino)phenyl]methyl-(pyridin-2-ylmethyl)amino]methyl]-4-hydroxyphenyl]ethyl]-N-[(4-phenylphenyl)methyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[3,5-bis[[[3-(hexanoylamino)phenyl]methyl-(pyridin-2-ylmethyl)amino]methyl]-4-hydroxyphenyl]ethyl]-N-[(4-phenylphenyl)methyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[3,5-bis[[[3-(hexanoylamino)phenyl]methyl-(pyridin-2-ylmethyl)amino]methyl]-4-hydroxyphenyl]ethyl]-N-[(4-phenylphenyl)methyl]carbamate is CCCCCC(=O)Nc1cccc(CN(Cc2ccccn2)Cc2cc(CCN(Cc3ccc(-c4ccccc4)cc3)C(=O)OC(C)(C)C)cc(CN(Cc3cccc(NC(=O)CCCCC)c3)Cc3ccccn3)c2O)c1.
What is the InChIKey of tert-butyl N-[2-[3,5-bis[[[3-(hexanoylamino)phenyl]methyl-(pyridin-2-ylmethyl)amino]methyl]-4-hydroxyphenyl]ethyl]-N-[(4-phenylphenyl)methyl]carbamate?
The InChIKey is HXOGEQHWQPUTLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H79N7O5/c1-6-8-11-29-62(74)69-58-27-19-21-52(41-58)43-71(48-60-25-15-17-36-67-60)46-56-39-51(35-38-73(65(77)78-66(3,4)5)45-50-31-33-55(34-32-50)54-23-13-10-14-24-54)40-57(64(56)76)47-72(49-61-26-16-18-37-68-61)44-53-22-20-28-59(42-53)70-63(75)30-12-9-7-2/h10,13-28,31-34,36-37,39-42,76H,6-9,11-12,29-30,35,38,43-49H2,1-5H3,(H,69,74)(H,70,75).
What are the key properties of tert-butyl N-[2-[3,5-bis[[[3-(hexanoylamino)phenyl]methyl-(pyridin-2-ylmethyl)amino]methyl]-4-hydroxyphenyl]ethyl]-N-[(4-phenylphenyl)methyl]carbamate?
tert-butyl N-[2-[3,5-bis[[[3-(hexanoylamino)phenyl]methyl-(pyridin-2-ylmethyl)amino]methyl]-4-hydroxyphenyl]ethyl]-N-[(4-phenylphenyl)methyl]carbamate has a molecular weight of 1050.40 g/mol, XLogP of 14.27, 28 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[3,5-bis[[[3-(hexanoylamino)phenyl]methyl-(pyridin-2-ylmethyl)amino]methyl]-4-hydroxyphenyl]ethyl]-N-[(4-phenylphenyl)methyl]carbamate is sourced from PubChem (CID 162509927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).