N-[4-[2-[[(2S)-2-amino-3-phenylpropanoyl]amino]phenyl]phenyl]-N'-phenylmethoxyoctanediamide

C36H40N4O4 — CID 16733769

IUPACN-[4-[2-[[(2S)-2-amino-3-phenylpropanoyl]amino]phenyl]phenyl]-N'-phenylmethoxyoctanediamide
SMILESN[C@@H](Cc1ccccc1)C(=O)Nc1ccccc1-c1ccc(NC(=O)CCCCCCC(=O)NOCc2ccccc2)cc1
InChIInChI=1S/C36H40N4O4/c37-32(25-27-13-5-3-6-14-27)36(43)39-33-18-12-11-17-31(33)29-21-23-30(24-22-29)38-34(41)19-9-1-2-10-20-35(42)40-44-26-28-15-7-4-8-16-28/h3-8,11-18,21-24,32H,1-2,9-10,19-20,25-26,37H2,(H,38,41)(H,39,43)(H,40,42)/t32-/m0/s1
InChIKeyZWHNWGJCVUHXKH-YTTGMZPUSA-N
MW592.74 g/mol
LogP6.39
Rot. Bonds16

About N-[4-[2-[[(2S)-2-amino-3-phenylpropanoyl]amino]phenyl]phenyl]-N'-phenylmethoxyoctanediamide

N-[4-[2-[[(2S)-2-amino-3-phenylpropanoyl]amino]phenyl]phenyl]-N'-phenylmethoxyoctanediamide (PubChem CID 16733769) has the molecular formula C36H40N4O4 and a molecular weight of 592.74 g/mol. Its IUPAC name is N-[4-[2-[[(2S)-2-amino-3-phenylpropanoyl]amino]phenyl]phenyl]-N'-phenylmethoxyoctanediamide.

Molecular Properties

Compound NameN-[4-[2-[[(2S)-2-amino-3-phenylpropanoyl]amino]phenyl]phenyl]-N'-phenylmethoxyoctanediamide
PubChem CID16733769
Molecular FormulaC36H40N4O4
Molecular Weight592.74 g/mol
Exact Mass592.30
IUPAC NameN-[4-[2-[[(2S)-2-amino-3-phenylpropanoyl]amino]phenyl]phenyl]-N'-phenylmethoxyoctanediamide
SMILESN[C@@H](Cc1ccccc1)C(=O)Nc1ccccc1-c1ccc(NC(=O)CCCCCCC(=O)NOCc2ccccc2)cc1
InChIInChI=1S/C36H40N4O4/c37-32(25-27-13-5-3-6-14-27)36(43)39-33-18-12-11-17-31(33)29-21-23-30(24-22-29)38-34(41)19-9-1-2-10-20-35(42)40-44-26-28-15-7-4-8-16-28/h3-8,11-18,21-24,32H,1-2,9-10,19-20,25-26,37H2,(H,38,41)(H,39,43)(H,40,42)/t32-/m0/s1
InChIKeyZWHNWGJCVUHXKH-YTTGMZPUSA-N
XLogP6.39
TPSA122.55 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.74
LogP ≤ 56.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-amino-N-phenyl-N'-phenylmethoxyoctanediamide
CID 72946637
N-(4-formylphenyl)-N'-phenylmethoxyoctanediamide
CID 23900156
N-[(2S)-1-anilino-1-oxo-3-phenylpropan-2-yl]-N'-phenylmethoxyoctanediamide
CID 10951210
7-oxo-7-(phenylmethoxyamino)heptanoic acid
CID 57439168
N-[4-[2-[(2-aminoacetyl)amino]phenyl]phenyl]-N'-hydroxyoctanediamide
CID 25032062
7-amino-N-phenylmethoxyheptanamide
CID 59535540
[6-oxo-6-(phenylmethoxyamino)hexyl]azanium
CID 59535547
[7-oxo-7-(phenylmethoxyamino)heptyl]azanium
CID 59535539
8-amino-N-phenylmethoxydecanamide;hydrochloride
CID 174601541
N-phenylmethoxyhexanamide
CID 60717350
(2S)-2-amino-N-(2-phenylphenyl)hexanamide
CID 103830910
2-amino-4-phenyl-N-phenylmethoxybutanamide
CID 76637297

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[[(2S)-2-amino-3-phenylpropanoyl]amino]phenyl]phenyl]-N'-phenylmethoxyoctanediamide?
The IUPAC name of N-[4-[2-[[(2S)-2-amino-3-phenylpropanoyl]amino]phenyl]phenyl]-N'-phenylmethoxyoctanediamide (CID 16733769) is N-[4-[2-[[(2S)-2-amino-3-phenylpropanoyl]amino]phenyl]phenyl]-N'-phenylmethoxyoctanediamide.
What is the SMILES notation for N-[4-[2-[[(2S)-2-amino-3-phenylpropanoyl]amino]phenyl]phenyl]-N'-phenylmethoxyoctanediamide?
The canonical SMILES for N-[4-[2-[[(2S)-2-amino-3-phenylpropanoyl]amino]phenyl]phenyl]-N'-phenylmethoxyoctanediamide is N[C@@H](Cc1ccccc1)C(=O)Nc1ccccc1-c1ccc(NC(=O)CCCCCCC(=O)NOCc2ccccc2)cc1.
What is the InChIKey of N-[4-[2-[[(2S)-2-amino-3-phenylpropanoyl]amino]phenyl]phenyl]-N'-phenylmethoxyoctanediamide?
The InChIKey is ZWHNWGJCVUHXKH-YTTGMZPUSA-N. The full InChI is InChI=1S/C36H40N4O4/c37-32(25-27-13-5-3-6-14-27)36(43)39-33-18-12-11-17-31(33)29-21-23-30(24-22-29)38-34(41)19-9-1-2-10-20-35(42)40-44-26-28-15-7-4-8-16-28/h3-8,11-18,21-24,32H,1-2,9-10,19-20,25-26,37H2,(H,38,41)(H,39,43)(H,40,42)/t32-/m0/s1.
What are the key properties of N-[4-[2-[[(2S)-2-amino-3-phenylpropanoyl]amino]phenyl]phenyl]-N'-phenylmethoxyoctanediamide?
N-[4-[2-[[(2S)-2-amino-3-phenylpropanoyl]amino]phenyl]phenyl]-N'-phenylmethoxyoctanediamide has a molecular weight of 592.74 g/mol, XLogP of 6.39, 16 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[[(2S)-2-amino-3-phenylpropanoyl]amino]phenyl]phenyl]-N'-phenylmethoxyoctanediamide is sourced from PubChem (CID 16733769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).