N-[2-hydroxy-5-[(1R)-1-hydroxy-2-[2-[5-[[2-[2-[hydroxy(diphenyl)methyl]-1,3-oxazol-5-yl]ethylamino]methyl]thiophen-2-yl]ethylamino]ethyl]phenyl]formamide

C34H36N4O5S — CID 44815889

IUPACN-[2-hydroxy-5-[(1R)-1-hydroxy-2-[2-[5-[[2-[2-[hydroxy(diphenyl)methyl]-1,3-oxazol-5-yl]ethylamino]methyl]thiophen-2-yl]ethylamino]ethyl]phenyl]formamide
SMILESO=CNc1cc([C@@H](O)CNCCc2ccc(CNCCc3cnc(C(O)(c4ccccc4)c4ccccc4)o3)s2)ccc1O
InChIInChI=1S/C34H36N4O5S/c39-23-38-30-19-24(11-14-31(30)40)32(41)22-36-18-16-28-12-13-29(44-28)21-35-17-15-27-20-37-33(43-27)34(42,25-7-3-1-4-8-25)26-9-5-2-6-10-26/h1-14,19-20,23,32,35-36,40-42H,15-18,21-22H2,(H,38,39)/t32-/m0/s1
InChIKeyZIHMMRYDDZIDTQ-YTTGMZPUSA-N
MW612.75 g/mol
LogP4.49
Rot. Bonds16

About N-[2-hydroxy-5-[(1R)-1-hydroxy-2-[2-[5-[[2-[2-[hydroxy(diphenyl)methyl]-1,3-oxazol-5-yl]ethylamino]methyl]thiophen-2-yl]ethylamino]ethyl]phenyl]formamide

N-[2-hydroxy-5-[(1R)-1-hydroxy-2-[2-[5-[[2-[2-[hydroxy(diphenyl)methyl]-1,3-oxazol-5-yl]ethylamino]methyl]thiophen-2-yl]ethylamino]ethyl]phenyl]formamide (PubChem CID 44815889) has the molecular formula C34H36N4O5S and a molecular weight of 612.75 g/mol. Its IUPAC name is N-[2-hydroxy-5-[(1R)-1-hydroxy-2-[2-[5-[[2-[2-[hydroxy(diphenyl)methyl]-1,3-oxazol-5-yl]ethylamino]methyl]thiophen-2-yl]ethylamino]ethyl]phenyl]formamide.

Molecular Properties

Compound NameN-[2-hydroxy-5-[(1R)-1-hydroxy-2-[2-[5-[[2-[2-[hydroxy(diphenyl)methyl]-1,3-oxazol-5-yl]ethylamino]methyl]thiophen-2-yl]ethylamino]ethyl]phenyl]formamide
PubChem CID44815889
Molecular FormulaC34H36N4O5S
Molecular Weight612.75 g/mol
Exact Mass612.24
IUPAC NameN-[2-hydroxy-5-[(1R)-1-hydroxy-2-[2-[5-[[2-[2-[hydroxy(diphenyl)methyl]-1,3-oxazol-5-yl]ethylamino]methyl]thiophen-2-yl]ethylamino]ethyl]phenyl]formamide
SMILESO=CNc1cc([C@@H](O)CNCCc2ccc(CNCCc3cnc(C(O)(c4ccccc4)c4ccccc4)o3)s2)ccc1O
InChIInChI=1S/C34H36N4O5S/c39-23-38-30-19-24(11-14-31(30)40)32(41)22-36-18-16-28-12-13-29(44-28)21-35-17-15-27-20-37-33(43-27)34(42,25-7-3-1-4-8-25)26-9-5-2-6-10-26/h1-14,19-20,23,32,35-36,40-42H,15-18,21-22H2,(H,38,39)/t32-/m0/s1
InChIKeyZIHMMRYDDZIDTQ-YTTGMZPUSA-N
XLogP4.49
TPSA139.88 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.75
LogP ≤ 54.49
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

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'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-hydroxy-5-[(1R)-1-hydroxy-2-[2-[5-[[2-[2-[hydroxy(diphenyl)methyl]-1,3-oxazol-5-yl]ethylamino]methyl]thiophen-2-yl]ethylamino]ethyl]phenyl]formamide?
The IUPAC name of N-[2-hydroxy-5-[(1R)-1-hydroxy-2-[2-[5-[[2-[2-[hydroxy(diphenyl)methyl]-1,3-oxazol-5-yl]ethylamino]methyl]thiophen-2-yl]ethylamino]ethyl]phenyl]formamide (CID 44815889) is N-[2-hydroxy-5-[(1R)-1-hydroxy-2-[2-[5-[[2-[2-[hydroxy(diphenyl)methyl]-1,3-oxazol-5-yl]ethylamino]methyl]thiophen-2-yl]ethylamino]ethyl]phenyl]formamide.
What is the SMILES notation for N-[2-hydroxy-5-[(1R)-1-hydroxy-2-[2-[5-[[2-[2-[hydroxy(diphenyl)methyl]-1,3-oxazol-5-yl]ethylamino]methyl]thiophen-2-yl]ethylamino]ethyl]phenyl]formamide?
The canonical SMILES for N-[2-hydroxy-5-[(1R)-1-hydroxy-2-[2-[5-[[2-[2-[hydroxy(diphenyl)methyl]-1,3-oxazol-5-yl]ethylamino]methyl]thiophen-2-yl]ethylamino]ethyl]phenyl]formamide is O=CNc1cc([C@@H](O)CNCCc2ccc(CNCCc3cnc(C(O)(c4ccccc4)c4ccccc4)o3)s2)ccc1O.
What is the InChIKey of N-[2-hydroxy-5-[(1R)-1-hydroxy-2-[2-[5-[[2-[2-[hydroxy(diphenyl)methyl]-1,3-oxazol-5-yl]ethylamino]methyl]thiophen-2-yl]ethylamino]ethyl]phenyl]formamide?
The InChIKey is ZIHMMRYDDZIDTQ-YTTGMZPUSA-N. The full InChI is InChI=1S/C34H36N4O5S/c39-23-38-30-19-24(11-14-31(30)40)32(41)22-36-18-16-28-12-13-29(44-28)21-35-17-15-27-20-37-33(43-27)34(42,25-7-3-1-4-8-25)26-9-5-2-6-10-26/h1-14,19-20,23,32,35-36,40-42H,15-18,21-22H2,(H,38,39)/t32-/m0/s1.
What are the key properties of N-[2-hydroxy-5-[(1R)-1-hydroxy-2-[2-[5-[[2-[2-[hydroxy(diphenyl)methyl]-1,3-oxazol-5-yl]ethylamino]methyl]thiophen-2-yl]ethylamino]ethyl]phenyl]formamide?
N-[2-hydroxy-5-[(1R)-1-hydroxy-2-[2-[5-[[2-[2-[hydroxy(diphenyl)methyl]-1,3-oxazol-5-yl]ethylamino]methyl]thiophen-2-yl]ethylamino]ethyl]phenyl]formamide has a molecular weight of 612.75 g/mol, XLogP of 4.49, 16 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-hydroxy-5-[(1R)-1-hydroxy-2-[2-[5-[[2-[2-[hydroxy(diphenyl)methyl]-1,3-oxazol-5-yl]ethylamino]methyl]thiophen-2-yl]ethylamino]ethyl]phenyl]formamide is sourced from PubChem (CID 44815889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).