N-[(2S,3R)-4-[(4-tert-butylphenyl)methylamino]-3-hydroxy-1-phenylbutan-2-yl]-3,3-diphenylpropanamide

C36H42N2O2 — CID 164617334

IUPACN-[(2S,3R)-4-[(4-tert-butylphenyl)methylamino]-3-hydroxy-1-phenylbutan-2-yl]-3,3-diphenylpropanamide
SMILESCC(C)(C)c1ccc(CNC[C@@H](O)[C@H](Cc2ccccc2)NC(=O)CC(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C36H42N2O2/c1-36(2,3)31-21-19-28(20-22-31)25-37-26-34(39)33(23-27-13-7-4-8-14-27)38-35(40)24-32(29-15-9-5-10-16-29)30-17-11-6-12-18-30/h4-22,32-34,37,39H,23-26H2,1-3H3,(H,38,40)/t33-,34+/m0/s1
InChIKeyAPFPMBCRUQDCQZ-SZAHLOSFSA-N
MW534.74 g/mol
LogP6.38
Rot. Bonds12

About N-[(2S,3R)-4-[(4-tert-butylphenyl)methylamino]-3-hydroxy-1-phenylbutan-2-yl]-3,3-diphenylpropanamide

N-[(2S,3R)-4-[(4-tert-butylphenyl)methylamino]-3-hydroxy-1-phenylbutan-2-yl]-3,3-diphenylpropanamide (PubChem CID 164617334) has the molecular formula C36H42N2O2 and a molecular weight of 534.74 g/mol. Its IUPAC name is N-[(2S,3R)-4-[(4-tert-butylphenyl)methylamino]-3-hydroxy-1-phenylbutan-2-yl]-3,3-diphenylpropanamide.

Molecular Properties

Compound NameN-[(2S,3R)-4-[(4-tert-butylphenyl)methylamino]-3-hydroxy-1-phenylbutan-2-yl]-3,3-diphenylpropanamide
PubChem CID164617334
Molecular FormulaC36H42N2O2
Molecular Weight534.74 g/mol
Exact Mass534.32
IUPAC NameN-[(2S,3R)-4-[(4-tert-butylphenyl)methylamino]-3-hydroxy-1-phenylbutan-2-yl]-3,3-diphenylpropanamide
SMILESCC(C)(C)c1ccc(CNC[C@@H](O)[C@H](Cc2ccccc2)NC(=O)CC(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C36H42N2O2/c1-36(2,3)31-21-19-28(20-22-31)25-37-26-34(39)33(23-27-13-7-4-8-14-27)38-35(40)24-32(29-15-9-5-10-16-29)30-17-11-6-12-18-30/h4-22,32-34,37,39H,23-26H2,1-3H3,(H,38,40)/t33-,34+/m0/s1
InChIKeyAPFPMBCRUQDCQZ-SZAHLOSFSA-N
XLogP6.38
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.74
LogP ≤ 56.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R)-4-[(4-tert-butylphenyl)methylamino]-3-hydroxy-1-phenylbutan-2-yl]-3,3-diphenylpropanamide?
The IUPAC name of N-[(2S,3R)-4-[(4-tert-butylphenyl)methylamino]-3-hydroxy-1-phenylbutan-2-yl]-3,3-diphenylpropanamide (CID 164617334) is N-[(2S,3R)-4-[(4-tert-butylphenyl)methylamino]-3-hydroxy-1-phenylbutan-2-yl]-3,3-diphenylpropanamide.
What is the SMILES notation for N-[(2S,3R)-4-[(4-tert-butylphenyl)methylamino]-3-hydroxy-1-phenylbutan-2-yl]-3,3-diphenylpropanamide?
The canonical SMILES for N-[(2S,3R)-4-[(4-tert-butylphenyl)methylamino]-3-hydroxy-1-phenylbutan-2-yl]-3,3-diphenylpropanamide is CC(C)(C)c1ccc(CNC[C@@H](O)[C@H](Cc2ccccc2)NC(=O)CC(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of N-[(2S,3R)-4-[(4-tert-butylphenyl)methylamino]-3-hydroxy-1-phenylbutan-2-yl]-3,3-diphenylpropanamide?
The InChIKey is APFPMBCRUQDCQZ-SZAHLOSFSA-N. The full InChI is InChI=1S/C36H42N2O2/c1-36(2,3)31-21-19-28(20-22-31)25-37-26-34(39)33(23-27-13-7-4-8-14-27)38-35(40)24-32(29-15-9-5-10-16-29)30-17-11-6-12-18-30/h4-22,32-34,37,39H,23-26H2,1-3H3,(H,38,40)/t33-,34+/m0/s1.
What are the key properties of N-[(2S,3R)-4-[(4-tert-butylphenyl)methylamino]-3-hydroxy-1-phenylbutan-2-yl]-3,3-diphenylpropanamide?
N-[(2S,3R)-4-[(4-tert-butylphenyl)methylamino]-3-hydroxy-1-phenylbutan-2-yl]-3,3-diphenylpropanamide has a molecular weight of 534.74 g/mol, XLogP of 6.38, 12 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3R)-4-[(4-tert-butylphenyl)methylamino]-3-hydroxy-1-phenylbutan-2-yl]-3,3-diphenylpropanamide is sourced from PubChem (CID 164617334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).