N-[(2S,4S,5S)-4-hydroxy-5-[(2-methylbenzoyl)amino]-1,6-diphenylhexan-2-yl]-2-methylbenzamide

C34H36N2O3 — CID 57332612

IUPACN-[(2S,4S,5S)-4-hydroxy-5-[(2-methylbenzoyl)amino]-1,6-diphenylhexan-2-yl]-2-methylbenzamide
SMILESCc1ccccc1C(=O)N[C@@H](Cc1ccccc1)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)c1ccccc1C
InChIInChI=1S/C34H36N2O3/c1-24-13-9-11-19-29(24)33(38)35-28(21-26-15-5-3-6-16-26)23-32(37)31(22-27-17-7-4-8-18-27)36-34(39)30-20-12-10-14-25(30)2/h3-20,28,31-32,37H,21-23H2,1-2H3,(H,35,38)(H,36,39)/t28-,31-,32-/m0/s1
InChIKeyRZBJPEPHHPCWHT-MHDHXZMLSA-N
MW520.67 g/mol
LogP5.44
Rot. Bonds11

About N-[(2S,4S,5S)-4-hydroxy-5-[(2-methylbenzoyl)amino]-1,6-diphenylhexan-2-yl]-2-methylbenzamide

N-[(2S,4S,5S)-4-hydroxy-5-[(2-methylbenzoyl)amino]-1,6-diphenylhexan-2-yl]-2-methylbenzamide (PubChem CID 57332612) has the molecular formula C34H36N2O3 and a molecular weight of 520.67 g/mol. Its IUPAC name is N-[(2S,4S,5S)-4-hydroxy-5-[(2-methylbenzoyl)amino]-1,6-diphenylhexan-2-yl]-2-methylbenzamide.

Molecular Properties

Compound NameN-[(2S,4S,5S)-4-hydroxy-5-[(2-methylbenzoyl)amino]-1,6-diphenylhexan-2-yl]-2-methylbenzamide
PubChem CID57332612
Molecular FormulaC34H36N2O3
Molecular Weight520.67 g/mol
Exact Mass520.27
IUPAC NameN-[(2S,4S,5S)-4-hydroxy-5-[(2-methylbenzoyl)amino]-1,6-diphenylhexan-2-yl]-2-methylbenzamide
SMILESCc1ccccc1C(=O)N[C@@H](Cc1ccccc1)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)c1ccccc1C
InChIInChI=1S/C34H36N2O3/c1-24-13-9-11-19-29(24)33(38)35-28(21-26-15-5-3-6-16-26)23-32(37)31(22-27-17-7-4-8-18-27)36-34(39)30-20-12-10-14-25(30)2/h3-20,28,31-32,37H,21-23H2,1-2H3,(H,35,38)(H,36,39)/t28-,31-,32-/m0/s1
InChIKeyRZBJPEPHHPCWHT-MHDHXZMLSA-N
XLogP5.44
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.67
LogP ≤ 55.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(2S,4S,5S)-4-hydroxy-5-[(2-methylbenzoyl)amino]-1,6-diphenylhexan-2-yl]-2-methylbenzamide?
The IUPAC name of N-[(2S,4S,5S)-4-hydroxy-5-[(2-methylbenzoyl)amino]-1,6-diphenylhexan-2-yl]-2-methylbenzamide (CID 57332612) is N-[(2S,4S,5S)-4-hydroxy-5-[(2-methylbenzoyl)amino]-1,6-diphenylhexan-2-yl]-2-methylbenzamide.
What is the SMILES notation for N-[(2S,4S,5S)-4-hydroxy-5-[(2-methylbenzoyl)amino]-1,6-diphenylhexan-2-yl]-2-methylbenzamide?
The canonical SMILES for N-[(2S,4S,5S)-4-hydroxy-5-[(2-methylbenzoyl)amino]-1,6-diphenylhexan-2-yl]-2-methylbenzamide is Cc1ccccc1C(=O)N[C@@H](Cc1ccccc1)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)c1ccccc1C.
What is the InChIKey of N-[(2S,4S,5S)-4-hydroxy-5-[(2-methylbenzoyl)amino]-1,6-diphenylhexan-2-yl]-2-methylbenzamide?
The InChIKey is RZBJPEPHHPCWHT-MHDHXZMLSA-N. The full InChI is InChI=1S/C34H36N2O3/c1-24-13-9-11-19-29(24)33(38)35-28(21-26-15-5-3-6-16-26)23-32(37)31(22-27-17-7-4-8-18-27)36-34(39)30-20-12-10-14-25(30)2/h3-20,28,31-32,37H,21-23H2,1-2H3,(H,35,38)(H,36,39)/t28-,31-,32-/m0/s1.
What are the key properties of N-[(2S,4S,5S)-4-hydroxy-5-[(2-methylbenzoyl)amino]-1,6-diphenylhexan-2-yl]-2-methylbenzamide?
N-[(2S,4S,5S)-4-hydroxy-5-[(2-methylbenzoyl)amino]-1,6-diphenylhexan-2-yl]-2-methylbenzamide has a molecular weight of 520.67 g/mol, XLogP of 5.44, 11 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,4S,5S)-4-hydroxy-5-[(2-methylbenzoyl)amino]-1,6-diphenylhexan-2-yl]-2-methylbenzamide is sourced from PubChem (CID 57332612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).