tert-butyl N-[2-[3-[hydroxy(phenyl)methyl]-2-[(4-phenylphenyl)methylamino]phenyl]propyl]carbamate

C34H38N2O3 — CID 141003364

IUPACtert-butyl N-[2-[3-[hydroxy(phenyl)methyl]-2-[(4-phenylphenyl)methylamino]phenyl]propyl]carbamate
SMILESCC(CNC(=O)OC(C)(C)C)c1cccc(C(O)c2ccccc2)c1NCc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C34H38N2O3/c1-24(22-36-33(38)39-34(2,3)4)29-16-11-17-30(32(37)28-14-9-6-10-15-28)31(29)35-23-25-18-20-27(21-19-25)26-12-7-5-8-13-26/h5-21,24,32,35,37H,22-23H2,1-4H3,(H,36,38)
InChIKeyZTZLYFJGOFHWSX-UHFFFAOYSA-N
MW522.69 g/mol
LogP7.68
Rot. Bonds9

About tert-butyl N-[2-[3-[hydroxy(phenyl)methyl]-2-[(4-phenylphenyl)methylamino]phenyl]propyl]carbamate

tert-butyl N-[2-[3-[hydroxy(phenyl)methyl]-2-[(4-phenylphenyl)methylamino]phenyl]propyl]carbamate (PubChem CID 141003364) has the molecular formula C34H38N2O3 and a molecular weight of 522.69 g/mol. Its IUPAC name is tert-butyl N-[2-[3-[hydroxy(phenyl)methyl]-2-[(4-phenylphenyl)methylamino]phenyl]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[3-[hydroxy(phenyl)methyl]-2-[(4-phenylphenyl)methylamino]phenyl]propyl]carbamate
PubChem CID141003364
Molecular FormulaC34H38N2O3
Molecular Weight522.69 g/mol
Exact Mass522.29
IUPAC Nametert-butyl N-[2-[3-[hydroxy(phenyl)methyl]-2-[(4-phenylphenyl)methylamino]phenyl]propyl]carbamate
SMILESCC(CNC(=O)OC(C)(C)C)c1cccc(C(O)c2ccccc2)c1NCc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C34H38N2O3/c1-24(22-36-33(38)39-34(2,3)4)29-16-11-17-30(32(37)28-14-9-6-10-15-28)31(29)35-23-25-18-20-27(21-19-25)26-12-7-5-8-13-26/h5-21,24,32,35,37H,22-23H2,1-4H3,(H,36,38)
InChIKeyZTZLYFJGOFHWSX-UHFFFAOYSA-N
XLogP7.68
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.69
LogP ≤ 57.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[(2S)-2-[[(1S)-1-(4-phenylphenyl)ethyl]amino]propyl]carbamate
CID 70806696
tert-butyl N-[(2S,4R)-4-hydroxy-2-phenylpentyl]carbamate
CID 97086612
tert-butyl N-[(4-propan-2-ylphenyl)methyl]carbamate
CID 20739774
tert-butyl N-[4-oxo-4-[[(2S)-2-phenylpropyl]amino]butyl]carbamate
CID 9427328
methyl 6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(4-phenylphenyl)methylamino]hexanoate
CID 134231665
3-[4-[3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]phenyl]propanoic acid
CID 123194138
tert-butyl N-[2-(1-phenylethylamino)propyl]carbamate
CID 103386957
tert-butyl N-[2,3-dihydroxy-3-(3-hydroxyphenyl)propyl]carbamate
CID 170831552
4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4-phenylphenyl)butanoic acid
CID 175539402
tert-butyl N-[(4-pyridin-2-ylphenyl)methyl]carbamate
CID 86071310
tert-butyl N-[3-[methyl-[(4-phenylphenyl)methyl]amino]-3-oxopropyl]carbamate
CID 46588215
tert-butyl N-[[4-[(2,2-diphenylacetyl)amino]phenyl]methyl]carbamate
CID 25186226

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[3-[hydroxy(phenyl)methyl]-2-[(4-phenylphenyl)methylamino]phenyl]propyl]carbamate?
The IUPAC name of tert-butyl N-[2-[3-[hydroxy(phenyl)methyl]-2-[(4-phenylphenyl)methylamino]phenyl]propyl]carbamate (CID 141003364) is tert-butyl N-[2-[3-[hydroxy(phenyl)methyl]-2-[(4-phenylphenyl)methylamino]phenyl]propyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[3-[hydroxy(phenyl)methyl]-2-[(4-phenylphenyl)methylamino]phenyl]propyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[3-[hydroxy(phenyl)methyl]-2-[(4-phenylphenyl)methylamino]phenyl]propyl]carbamate is CC(CNC(=O)OC(C)(C)C)c1cccc(C(O)c2ccccc2)c1NCc1ccc(-c2ccccc2)cc1.
What is the InChIKey of tert-butyl N-[2-[3-[hydroxy(phenyl)methyl]-2-[(4-phenylphenyl)methylamino]phenyl]propyl]carbamate?
The InChIKey is ZTZLYFJGOFHWSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38N2O3/c1-24(22-36-33(38)39-34(2,3)4)29-16-11-17-30(32(37)28-14-9-6-10-15-28)31(29)35-23-25-18-20-27(21-19-25)26-12-7-5-8-13-26/h5-21,24,32,35,37H,22-23H2,1-4H3,(H,36,38).
What are the key properties of tert-butyl N-[2-[3-[hydroxy(phenyl)methyl]-2-[(4-phenylphenyl)methylamino]phenyl]propyl]carbamate?
tert-butyl N-[2-[3-[hydroxy(phenyl)methyl]-2-[(4-phenylphenyl)methylamino]phenyl]propyl]carbamate has a molecular weight of 522.69 g/mol, XLogP of 7.68, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[3-[hydroxy(phenyl)methyl]-2-[(4-phenylphenyl)methylamino]phenyl]propyl]carbamate is sourced from PubChem (CID 141003364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).