(Z)-3-[3-hydroxy-6-[1-hydroxy-2-[2-[5-[[[2-[hydroxy(diphenyl)methyl]-1,3-oxazol-5-yl]methylamino]methyl]thiophen-2-yl]ethylamino]ethyl]-2-(methylamino)phenyl]prop-2-enal

C36H38N4O5S — CID 143937466

IUPAC(Z)-3-[3-hydroxy-6-[1-hydroxy-2-[2-[5-[[[2-[hydroxy(diphenyl)methyl]-1,3-oxazol-5-yl]methylamino]methyl]thiophen-2-yl]ethylamino]ethyl]-2-(methylamino)phenyl]prop-2-enal
SMILESCNc1c(O)ccc(C(O)CNCCc2ccc(CNCc3cnc(C(O)(c4ccccc4)c4ccccc4)o3)s2)c1/C=C\C=O
InChIInChI=1S/C36H38N4O5S/c1-37-34-31(13-8-20-41)30(16-17-32(34)42)33(43)24-38-19-18-28-14-15-29(46-28)23-39-21-27-22-40-35(45-27)36(44,25-9-4-2-5-10-25)26-11-6-3-7-12-26/h2-17,20,22,33,37-39,42-44H,18-19,21,23-24H2,1H3/b13-8-
InChIKeyYRSDVKBBTXRRMO-JYRVWZFOSA-N
MW638.79 g/mol
LogP5.14
Rot. Bonds16

About (Z)-3-[3-hydroxy-6-[1-hydroxy-2-[2-[5-[[[2-[hydroxy(diphenyl)methyl]-1,3-oxazol-5-yl]methylamino]methyl]thiophen-2-yl]ethylamino]ethyl]-2-(methylamino)phenyl]prop-2-enal

(Z)-3-[3-hydroxy-6-[1-hydroxy-2-[2-[5-[[[2-[hydroxy(diphenyl)methyl]-1,3-oxazol-5-yl]methylamino]methyl]thiophen-2-yl]ethylamino]ethyl]-2-(methylamino)phenyl]prop-2-enal (PubChem CID 143937466) has the molecular formula C36H38N4O5S and a molecular weight of 638.79 g/mol. Its IUPAC name is (Z)-3-[3-hydroxy-6-[1-hydroxy-2-[2-[5-[[[2-[hydroxy(diphenyl)methyl]-1,3-oxazol-5-yl]methylamino]methyl]thiophen-2-yl]ethylamino]ethyl]-2-(methylamino)phenyl]prop-2-enal.

Molecular Properties

Compound Name(Z)-3-[3-hydroxy-6-[1-hydroxy-2-[2-[5-[[[2-[hydroxy(diphenyl)methyl]-1,3-oxazol-5-yl]methylamino]methyl]thiophen-2-yl]ethylamino]ethyl]-2-(methylamino)phenyl]prop-2-enal
PubChem CID143937466
Molecular FormulaC36H38N4O5S
Molecular Weight638.79 g/mol
Exact Mass638.26
IUPAC Name(Z)-3-[3-hydroxy-6-[1-hydroxy-2-[2-[5-[[[2-[hydroxy(diphenyl)methyl]-1,3-oxazol-5-yl]methylamino]methyl]thiophen-2-yl]ethylamino]ethyl]-2-(methylamino)phenyl]prop-2-enal
SMILESCNc1c(O)ccc(C(O)CNCCc2ccc(CNCc3cnc(C(O)(c4ccccc4)c4ccccc4)o3)s2)c1/C=C\C=O
InChIInChI=1S/C36H38N4O5S/c1-37-34-31(13-8-20-41)30(16-17-32(34)42)33(43)24-38-19-18-28-14-15-29(46-28)23-39-21-27-22-40-35(45-27)36(44,25-9-4-2-5-10-25)26-11-6-3-7-12-26/h2-17,20,22,33,37-39,42-44H,18-19,21,23-24H2,1H3/b13-8-
InChIKeyYRSDVKBBTXRRMO-JYRVWZFOSA-N
XLogP5.14
TPSA139.88 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms46
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500638.79
LogP ≤ 55.14
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (Z)-3-[3-hydroxy-6-[1-hydroxy-2-[2-[5-[[[2-[hydroxy(diphenyl)methyl]-1,3-oxazol-5-yl]methylamino]methyl]thiophen-2-yl]ethylamino]ethyl]-2-(methylamino)phenyl]prop-2-enal with MolForge

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Frequently Asked Questions

What is the IUPAC name of (Z)-3-[3-hydroxy-6-[1-hydroxy-2-[2-[5-[[[2-[hydroxy(diphenyl)methyl]-1,3-oxazol-5-yl]methylamino]methyl]thiophen-2-yl]ethylamino]ethyl]-2-(methylamino)phenyl]prop-2-enal?
The IUPAC name of (Z)-3-[3-hydroxy-6-[1-hydroxy-2-[2-[5-[[[2-[hydroxy(diphenyl)methyl]-1,3-oxazol-5-yl]methylamino]methyl]thiophen-2-yl]ethylamino]ethyl]-2-(methylamino)phenyl]prop-2-enal (CID 143937466) is (Z)-3-[3-hydroxy-6-[1-hydroxy-2-[2-[5-[[[2-[hydroxy(diphenyl)methyl]-1,3-oxazol-5-yl]methylamino]methyl]thiophen-2-yl]ethylamino]ethyl]-2-(methylamino)phenyl]prop-2-enal.
What is the SMILES notation for (Z)-3-[3-hydroxy-6-[1-hydroxy-2-[2-[5-[[[2-[hydroxy(diphenyl)methyl]-1,3-oxazol-5-yl]methylamino]methyl]thiophen-2-yl]ethylamino]ethyl]-2-(methylamino)phenyl]prop-2-enal?
The canonical SMILES for (Z)-3-[3-hydroxy-6-[1-hydroxy-2-[2-[5-[[[2-[hydroxy(diphenyl)methyl]-1,3-oxazol-5-yl]methylamino]methyl]thiophen-2-yl]ethylamino]ethyl]-2-(methylamino)phenyl]prop-2-enal is CNc1c(O)ccc(C(O)CNCCc2ccc(CNCc3cnc(C(O)(c4ccccc4)c4ccccc4)o3)s2)c1/C=C\C=O.
What is the InChIKey of (Z)-3-[3-hydroxy-6-[1-hydroxy-2-[2-[5-[[[2-[hydroxy(diphenyl)methyl]-1,3-oxazol-5-yl]methylamino]methyl]thiophen-2-yl]ethylamino]ethyl]-2-(methylamino)phenyl]prop-2-enal?
The InChIKey is YRSDVKBBTXRRMO-JYRVWZFOSA-N. The full InChI is InChI=1S/C36H38N4O5S/c1-37-34-31(13-8-20-41)30(16-17-32(34)42)33(43)24-38-19-18-28-14-15-29(46-28)23-39-21-27-22-40-35(45-27)36(44,25-9-4-2-5-10-25)26-11-6-3-7-12-26/h2-17,20,22,33,37-39,42-44H,18-19,21,23-24H2,1H3/b13-8-.
What are the key properties of (Z)-3-[3-hydroxy-6-[1-hydroxy-2-[2-[5-[[[2-[hydroxy(diphenyl)methyl]-1,3-oxazol-5-yl]methylamino]methyl]thiophen-2-yl]ethylamino]ethyl]-2-(methylamino)phenyl]prop-2-enal?
(Z)-3-[3-hydroxy-6-[1-hydroxy-2-[2-[5-[[[2-[hydroxy(diphenyl)methyl]-1,3-oxazol-5-yl]methylamino]methyl]thiophen-2-yl]ethylamino]ethyl]-2-(methylamino)phenyl]prop-2-enal has a molecular weight of 638.79 g/mol, XLogP of 5.14, 16 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[3-hydroxy-6-[1-hydroxy-2-[2-[5-[[[2-[hydroxy(diphenyl)methyl]-1,3-oxazol-5-yl]methylamino]methyl]thiophen-2-yl]ethylamino]ethyl]-2-(methylamino)phenyl]prop-2-enal is sourced from PubChem (CID 143937466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).