N-[(2S)-1-[2-(3,4-dihydroxyphenyl)ethylamino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-3,4-dihydroxy-N-tritylbenzamide

C40H36N4O6 — CID 91163181

IUPACN-[(2S)-1-[2-(3,4-dihydroxyphenyl)ethylamino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-3,4-dihydroxy-N-tritylbenzamide
SMILESO=C(NCCc1ccc(O)c(O)c1)[C@H](Cc1cnc[nH]1)N(C(=O)c1ccc(O)c(O)c1)C(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C40H36N4O6/c45-34-18-16-27(22-36(34)47)20-21-42-38(49)33(24-32-25-41-26-43-32)44(39(50)28-17-19-35(46)37(48)23-28)40(29-10-4-1-5-11-29,30-12-6-2-7-13-30)31-14-8-3-9-15-31/h1-19,22-23,25-26,33,45-48H,20-21,24H2,(H,41,43)(H,42,49)/t33-/m0/s1
InChIKeyPDCHZWMTHXCTTI-XIFFEERXSA-N
MW668.75 g/mol
LogP5.64
Rot. Bonds12

About N-[(2S)-1-[2-(3,4-dihydroxyphenyl)ethylamino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-3,4-dihydroxy-N-tritylbenzamide

N-[(2S)-1-[2-(3,4-dihydroxyphenyl)ethylamino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-3,4-dihydroxy-N-tritylbenzamide (PubChem CID 91163181) has the molecular formula C40H36N4O6 and a molecular weight of 668.75 g/mol. Its IUPAC name is N-[(2S)-1-[2-(3,4-dihydroxyphenyl)ethylamino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-3,4-dihydroxy-N-tritylbenzamide.

Molecular Properties

Compound NameN-[(2S)-1-[2-(3,4-dihydroxyphenyl)ethylamino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-3,4-dihydroxy-N-tritylbenzamide
PubChem CID91163181
Molecular FormulaC40H36N4O6
Molecular Weight668.75 g/mol
Exact Mass668.26
IUPAC NameN-[(2S)-1-[2-(3,4-dihydroxyphenyl)ethylamino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-3,4-dihydroxy-N-tritylbenzamide
SMILESO=C(NCCc1ccc(O)c(O)c1)[C@H](Cc1cnc[nH]1)N(C(=O)c1ccc(O)c(O)c1)C(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C40H36N4O6/c45-34-18-16-27(22-36(34)47)20-21-42-38(49)33(24-32-25-41-26-43-32)44(39(50)28-17-19-35(46)37(48)23-28)40(29-10-4-1-5-11-29,30-12-6-2-7-13-30)31-14-8-3-9-15-31/h1-19,22-23,25-26,33,45-48H,20-21,24H2,(H,41,43)(H,42,49)/t33-/m0/s1
InChIKeyPDCHZWMTHXCTTI-XIFFEERXSA-N
XLogP5.64
TPSA159.01 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500668.75
LogP ≤ 55.64
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-acetamido-N-[2-(3,4-dihydroxyphenyl)ethyl]-3-(1H-imidazol-5-yl)propanamide
CID 101442129
2-(1H-imidazol-5-ylmethyl)-N,N'-bis(2-phenylethyl)butanediamide
CID 70183155
(2S)-2-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 21129682
(2R)-2-amino-N-[2-(4-fluorophenyl)ethyl]-3-(1H-imidazol-5-yl)propanamide
CID 156533963
N-[2-(3,4-dihydroxyphenyl)ethyl]benzamide
CID 4142764
(3S)-3-amino-4-[[(2S)-3-(1H-imidazol-5-yl)-1-oxo-1-(2-phenylethylamino)propan-2-yl]amino]-4-oxobutanoic acid
CID 67112441
N-(1H-imidazol-5-ylmethyl)-N-(4-phenylbutan-2-yl)quinoxaline-6-carboxamide
CID 42796388
4-tert-butyl-N-[1-[2-(3,4-dihydroxyphenyl)ethylamino]-3-methyl-1-oxobutan-2-yl]benzamide
CID 112771440
2-amino-3-(1H-imidazol-5-yl)-N-(3-phenylpropyl)propanamide
CID 156533932
(2S)-6-amino-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-(1H-imidazol-5-yl)propanoyl]-tritylamino]hexanoic acid
CID 141162601
2-(3,4-dihydroxyphenyl)-N-[2-(3,4-dihydroxyphenyl)ethyl]-2-hydroxyacetamide;2-(3,4-dihydroxyphenyl)-2-hydroxyacetic acid
CID 157283919
(2R)-2-amino-3-(1H-imidazol-5-yl)-N-[2-(1H-indol-2-yl)ethyl]propanamide
CID 146440140

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[2-(3,4-dihydroxyphenyl)ethylamino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-3,4-dihydroxy-N-tritylbenzamide?
The IUPAC name of N-[(2S)-1-[2-(3,4-dihydroxyphenyl)ethylamino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-3,4-dihydroxy-N-tritylbenzamide (CID 91163181) is N-[(2S)-1-[2-(3,4-dihydroxyphenyl)ethylamino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-3,4-dihydroxy-N-tritylbenzamide.
What is the SMILES notation for N-[(2S)-1-[2-(3,4-dihydroxyphenyl)ethylamino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-3,4-dihydroxy-N-tritylbenzamide?
The canonical SMILES for N-[(2S)-1-[2-(3,4-dihydroxyphenyl)ethylamino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-3,4-dihydroxy-N-tritylbenzamide is O=C(NCCc1ccc(O)c(O)c1)[C@H](Cc1cnc[nH]1)N(C(=O)c1ccc(O)c(O)c1)C(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of N-[(2S)-1-[2-(3,4-dihydroxyphenyl)ethylamino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-3,4-dihydroxy-N-tritylbenzamide?
The InChIKey is PDCHZWMTHXCTTI-XIFFEERXSA-N. The full InChI is InChI=1S/C40H36N4O6/c45-34-18-16-27(22-36(34)47)20-21-42-38(49)33(24-32-25-41-26-43-32)44(39(50)28-17-19-35(46)37(48)23-28)40(29-10-4-1-5-11-29,30-12-6-2-7-13-30)31-14-8-3-9-15-31/h1-19,22-23,25-26,33,45-48H,20-21,24H2,(H,41,43)(H,42,49)/t33-/m0/s1.
What are the key properties of N-[(2S)-1-[2-(3,4-dihydroxyphenyl)ethylamino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-3,4-dihydroxy-N-tritylbenzamide?
N-[(2S)-1-[2-(3,4-dihydroxyphenyl)ethylamino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-3,4-dihydroxy-N-tritylbenzamide has a molecular weight of 668.75 g/mol, XLogP of 5.64, 12 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[2-(3,4-dihydroxyphenyl)ethylamino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-3,4-dihydroxy-N-tritylbenzamide is sourced from PubChem (CID 91163181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).