benzyl 18-[(6-amino-1-oxo-1-phenylmethoxyhexan-2-yl)amino]-18-oxooctadecanoate

C38H58N2O5 — CID 172500735

IUPACbenzyl 18-[(6-amino-1-oxo-1-phenylmethoxyhexan-2-yl)amino]-18-oxooctadecanoate
SMILESNCCCCC(NC(=O)CCCCCCCCCCCCCCCCC(=O)OCc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C38H58N2O5/c39-30-22-21-27-35(38(43)45-32-34-25-17-14-18-26-34)40-36(41)28-19-11-9-7-5-3-1-2-4-6-8-10-12-20-29-37(42)44-31-33-23-15-13-16-24-33/h13-18,23-26,35H,1-12,19-22,27-32,39H2,(H,40,41)
InChIKeyPYDRZFXEYRCXJY-UHFFFAOYSA-N
MW622.89 g/mol
LogP8.33
Rot. Bonds27

About benzyl 18-[(6-amino-1-oxo-1-phenylmethoxyhexan-2-yl)amino]-18-oxooctadecanoate

benzyl 18-[(6-amino-1-oxo-1-phenylmethoxyhexan-2-yl)amino]-18-oxooctadecanoate (PubChem CID 172500735) has the molecular formula C38H58N2O5 and a molecular weight of 622.89 g/mol. Its IUPAC name is benzyl 18-[(6-amino-1-oxo-1-phenylmethoxyhexan-2-yl)amino]-18-oxooctadecanoate.

Molecular Properties

Compound Namebenzyl 18-[(6-amino-1-oxo-1-phenylmethoxyhexan-2-yl)amino]-18-oxooctadecanoate
PubChem CID172500735
Molecular FormulaC38H58N2O5
Molecular Weight622.89 g/mol
Exact Mass622.43
IUPAC Namebenzyl 18-[(6-amino-1-oxo-1-phenylmethoxyhexan-2-yl)amino]-18-oxooctadecanoate
SMILESNCCCCC(NC(=O)CCCCCCCCCCCCCCCCC(=O)OCc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C38H58N2O5/c39-30-22-21-27-35(38(43)45-32-34-25-17-14-18-26-34)40-36(41)28-19-11-9-7-5-3-1-2-4-6-8-10-12-20-29-37(42)44-31-33-23-15-13-16-24-33/h13-18,23-26,35H,1-12,19-22,27-32,39H2,(H,40,41)
InChIKeyPYDRZFXEYRCXJY-UHFFFAOYSA-N
XLogP8.33
TPSA107.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds27
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.89
LogP ≤ 58.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze benzyl 18-[(6-amino-1-oxo-1-phenylmethoxyhexan-2-yl)amino]-18-oxooctadecanoate 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

benzyl (2S)-6-amino-2-(icosanoylamino)hexanoate
CID 139764013
benzyl 6-amino-2-(hexanoylamino)hexanoate
CID 174928987
dibenzyl 2-[(5-oxo-5-phenylmethoxypentanoyl)amino]pentanedioate
CID 123256099
benzyl 2-(6-aminohexanoylamino)-5-[(5-methoxy-1-oxo-1-phenylmethoxypentan-2-yl)amino]-5-oxopentanoate
CID 123991737
1-O-benzyl 5-O-tert-butyl (2S)-2-[(14-oxo-14-phenylmethoxytetradecanoyl)amino]pentanedioate
CID 163282836
benzyl (2S)-6-amino-2-(phenylmethoxycarbonylamino)hexanoate
CID 7408212
benzyl 6-aminohexanoate;hydrochloride
CID 67401791
benzyl 6-amino-2-(2,6-diaminohexanoylamino)hexanoate
CID 57051472
dibenzyl 2-acetamidohexanedioate
CID 11811063
benzyl (2S)-6-amino-2-[(2,2,2-trifluoroacetyl)amino]hexanoate
CID 86612160
benzyl 6-(2,6-diaminohexanoylamino)hexanoate
CID 123609901
benzyl 4-aminobutanoate;hydrochloride
CID 18707498

Frequently Asked Questions

What is the IUPAC name of benzyl 18-[(6-amino-1-oxo-1-phenylmethoxyhexan-2-yl)amino]-18-oxooctadecanoate?
The IUPAC name of benzyl 18-[(6-amino-1-oxo-1-phenylmethoxyhexan-2-yl)amino]-18-oxooctadecanoate (CID 172500735) is benzyl 18-[(6-amino-1-oxo-1-phenylmethoxyhexan-2-yl)amino]-18-oxooctadecanoate.
What is the SMILES notation for benzyl 18-[(6-amino-1-oxo-1-phenylmethoxyhexan-2-yl)amino]-18-oxooctadecanoate?
The canonical SMILES for benzyl 18-[(6-amino-1-oxo-1-phenylmethoxyhexan-2-yl)amino]-18-oxooctadecanoate is NCCCCC(NC(=O)CCCCCCCCCCCCCCCCC(=O)OCc1ccccc1)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 18-[(6-amino-1-oxo-1-phenylmethoxyhexan-2-yl)amino]-18-oxooctadecanoate?
The InChIKey is PYDRZFXEYRCXJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H58N2O5/c39-30-22-21-27-35(38(43)45-32-34-25-17-14-18-26-34)40-36(41)28-19-11-9-7-5-3-1-2-4-6-8-10-12-20-29-37(42)44-31-33-23-15-13-16-24-33/h13-18,23-26,35H,1-12,19-22,27-32,39H2,(H,40,41).
What are the key properties of benzyl 18-[(6-amino-1-oxo-1-phenylmethoxyhexan-2-yl)amino]-18-oxooctadecanoate?
benzyl 18-[(6-amino-1-oxo-1-phenylmethoxyhexan-2-yl)amino]-18-oxooctadecanoate has a molecular weight of 622.89 g/mol, XLogP of 8.33, 27 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 18-[(6-amino-1-oxo-1-phenylmethoxyhexan-2-yl)amino]-18-oxooctadecanoate is sourced from PubChem (CID 172500735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).