N-[(2S)-1-anilino-1-oxo-3-phenylpropan-2-yl]-N'-phenylmethoxyoctanediamide

C30H35N3O4 — CID 10951210

IUPACN-[(2S)-1-anilino-1-oxo-3-phenylpropan-2-yl]-N'-phenylmethoxyoctanediamide
SMILESO=C(CCCCCCC(=O)N[C@@H](Cc1ccccc1)C(=O)Nc1ccccc1)NOCc1ccccc1
InChIInChI=1S/C30H35N3O4/c34-28(20-12-1-2-13-21-29(35)33-37-23-25-16-8-4-9-17-25)32-27(22-24-14-6-3-7-15-24)30(36)31-26-18-10-5-11-19-26/h3-11,14-19,27H,1-2,12-13,20-23H2,(H,31,36)(H,32,34)(H,33,35)/t27-/m0/s1
InChIKeyORXGQBNTAHCUPV-MHZLTWQESA-N
MW501.63 g/mol
LogP4.94
Rot. Bonds15

About N-[(2S)-1-anilino-1-oxo-3-phenylpropan-2-yl]-N'-phenylmethoxyoctanediamide

N-[(2S)-1-anilino-1-oxo-3-phenylpropan-2-yl]-N'-phenylmethoxyoctanediamide (PubChem CID 10951210) has the molecular formula C30H35N3O4 and a molecular weight of 501.63 g/mol. Its IUPAC name is N-[(2S)-1-anilino-1-oxo-3-phenylpropan-2-yl]-N'-phenylmethoxyoctanediamide.

Molecular Properties

Compound NameN-[(2S)-1-anilino-1-oxo-3-phenylpropan-2-yl]-N'-phenylmethoxyoctanediamide
PubChem CID10951210
Molecular FormulaC30H35N3O4
Molecular Weight501.63 g/mol
Exact Mass501.26
IUPAC NameN-[(2S)-1-anilino-1-oxo-3-phenylpropan-2-yl]-N'-phenylmethoxyoctanediamide
SMILESO=C(CCCCCCC(=O)N[C@@H](Cc1ccccc1)C(=O)Nc1ccccc1)NOCc1ccccc1
InChIInChI=1S/C30H35N3O4/c34-28(20-12-1-2-13-21-29(35)33-37-23-25-16-8-4-9-17-25)32-27(22-24-14-6-3-7-15-24)30(36)31-26-18-10-5-11-19-26/h3-11,14-19,27H,1-2,12-13,20-23H2,(H,31,36)(H,32,34)(H,33,35)/t27-/m0/s1
InChIKeyORXGQBNTAHCUPV-MHZLTWQESA-N
XLogP4.94
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.63
LogP ≤ 54.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[(2S)-1-anilino-1-oxo-3-phenylpropan-2-yl]-N'-phenylmethoxyoctanediamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-2-amino-N-phenyl-N'-phenylmethoxyoctanediamide
CID 72946637
[4-[[(2S)-6-amino-2-[[(2S)-2-(8-methylnonanoylamino)-3-phenylpropanoyl]amino]hexanoyl]amino]phenyl]methyl 2-methylpropanoate
CID 167691462
7-oxo-7-(phenylmethoxyamino)heptanoic acid
CID 57439168
7-amino-N-phenylmethoxyheptanamide
CID 59535540
(2R)-2-[[10-[[(1S)-1-carboxy-2-phenylethyl]amino]-10-oxodecanoyl]amino]-3-phenylpropanoic acid
CID 27154395
(2S)-2-[[10-[[(1S)-1-carboxy-2-phenylethyl]amino]-10-oxodecanoyl]amino]-3-phenylpropanoic acid
CID 22869856
N-(4-formylphenyl)-N'-phenylmethoxyoctanediamide
CID 23900156
[6-oxo-6-(phenylmethoxyamino)hexyl]azanium
CID 59535547
[7-oxo-7-(phenylmethoxyamino)heptyl]azanium
CID 59535539
N-[4-[2-[[(2S)-2-amino-3-phenylpropanoyl]amino]phenyl]phenyl]-N'-phenylmethoxyoctanediamide
CID 16733769
benzyl N-[1-(3-hydroxyanilino)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 91699856
N-phenylmethoxyhexanamide
CID 60717350

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-anilino-1-oxo-3-phenylpropan-2-yl]-N'-phenylmethoxyoctanediamide?
The IUPAC name of N-[(2S)-1-anilino-1-oxo-3-phenylpropan-2-yl]-N'-phenylmethoxyoctanediamide (CID 10951210) is N-[(2S)-1-anilino-1-oxo-3-phenylpropan-2-yl]-N'-phenylmethoxyoctanediamide.
What is the SMILES notation for N-[(2S)-1-anilino-1-oxo-3-phenylpropan-2-yl]-N'-phenylmethoxyoctanediamide?
The canonical SMILES for N-[(2S)-1-anilino-1-oxo-3-phenylpropan-2-yl]-N'-phenylmethoxyoctanediamide is O=C(CCCCCCC(=O)N[C@@H](Cc1ccccc1)C(=O)Nc1ccccc1)NOCc1ccccc1.
What is the InChIKey of N-[(2S)-1-anilino-1-oxo-3-phenylpropan-2-yl]-N'-phenylmethoxyoctanediamide?
The InChIKey is ORXGQBNTAHCUPV-MHZLTWQESA-N. The full InChI is InChI=1S/C30H35N3O4/c34-28(20-12-1-2-13-21-29(35)33-37-23-25-16-8-4-9-17-25)32-27(22-24-14-6-3-7-15-24)30(36)31-26-18-10-5-11-19-26/h3-11,14-19,27H,1-2,12-13,20-23H2,(H,31,36)(H,32,34)(H,33,35)/t27-/m0/s1.
What are the key properties of N-[(2S)-1-anilino-1-oxo-3-phenylpropan-2-yl]-N'-phenylmethoxyoctanediamide?
N-[(2S)-1-anilino-1-oxo-3-phenylpropan-2-yl]-N'-phenylmethoxyoctanediamide has a molecular weight of 501.63 g/mol, XLogP of 4.94, 15 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-anilino-1-oxo-3-phenylpropan-2-yl]-N'-phenylmethoxyoctanediamide is sourced from PubChem (CID 10951210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).