N-benzyl-N-[2-[benzyl-(2-iodo-3-phenylmethoxypropanoyl)amino]ethyl]-2-iodo-3-phenylmethoxypropanamide

C36H38I2N2O4 — CID 18763766

IUPACN-benzyl-N-[2-[benzyl-(2-iodo-3-phenylmethoxypropanoyl)amino]ethyl]-2-iodo-3-phenylmethoxypropanamide
SMILESO=C(C(I)COCc1ccccc1)N(CCN(Cc1ccccc1)C(=O)C(I)COCc1ccccc1)Cc1ccccc1
InChIInChI=1S/C36H38I2N2O4/c37-33(27-43-25-31-17-9-3-10-18-31)35(41)39(23-29-13-5-1-6-14-29)21-22-40(24-30-15-7-2-8-16-30)36(42)34(38)28-44-26-32-19-11-4-12-20-32/h1-20,33-34H,21-28H2
InChIKeySATQUIDRBVISFG-UHFFFAOYSA-N
MW816.52 g/mol
LogP7.08
Rot. Bonds17

About N-benzyl-N-[2-[benzyl-(2-iodo-3-phenylmethoxypropanoyl)amino]ethyl]-2-iodo-3-phenylmethoxypropanamide

N-benzyl-N-[2-[benzyl-(2-iodo-3-phenylmethoxypropanoyl)amino]ethyl]-2-iodo-3-phenylmethoxypropanamide (PubChem CID 18763766) has the molecular formula C36H38I2N2O4 and a molecular weight of 816.52 g/mol. Its IUPAC name is N-benzyl-N-[2-[benzyl-(2-iodo-3-phenylmethoxypropanoyl)amino]ethyl]-2-iodo-3-phenylmethoxypropanamide.

Molecular Properties

Compound NameN-benzyl-N-[2-[benzyl-(2-iodo-3-phenylmethoxypropanoyl)amino]ethyl]-2-iodo-3-phenylmethoxypropanamide
PubChem CID18763766
Molecular FormulaC36H38I2N2O4
Molecular Weight816.52 g/mol
Exact Mass816.09
IUPAC NameN-benzyl-N-[2-[benzyl-(2-iodo-3-phenylmethoxypropanoyl)amino]ethyl]-2-iodo-3-phenylmethoxypropanamide
SMILESO=C(C(I)COCc1ccccc1)N(CCN(Cc1ccccc1)C(=O)C(I)COCc1ccccc1)Cc1ccccc1
InChIInChI=1S/C36H38I2N2O4/c37-33(27-43-25-31-17-9-3-10-18-31)35(41)39(23-29-13-5-1-6-14-29)21-22-40(24-30-15-7-2-8-16-30)36(42)34(38)28-44-26-32-19-11-4-12-20-32/h1-20,33-34H,21-28H2
InChIKeySATQUIDRBVISFG-UHFFFAOYSA-N
XLogP7.08
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500816.52
LogP ≤ 57.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl (2S)-2-(dibenzylamino)-3-phenylmethoxypropanoate
CID 15549566
benzyl N-benzyl-N-ethylcarbamate
CID 70968693
2-bromo-3-phenylmethoxypropanoyl chloride
CID 154663472
N-[2-[acetyl(benzyl)amino]ethyl]-N-benzylacetamide
CID 562449
2-phenylmethoxyethane-1,1-diol
CID 59866645
N-benzyl-2,2-difluoro-N-(2-hydroxyethyl)acetamide
CID 103513904
(2R)-2-(dibenzylamino)-3-phenylmethoxypropan-1-ol
CID 101031219
(2S)-2-[amino(2-methylpropanoyl)amino]-3-phenylmethoxypropanoic acid
CID 70281460
2-[benzyl(phenylmethoxycarbonyl)amino]ethyl-(2-hydroxyethyl)carbamic acid
CID 18423744
2-[benzyl-[(2S)-2-chloro-3-phenylmethoxypropyl]amino]acetic acid
CID 139578405
2-(hydroxymethyl)-3-phenylmethoxypropanoic acid
CID 151037448
(1-carboxy-2-phenylmethoxyethyl)azanide;platinum(2+)
CID 20617400

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-[2-[benzyl-(2-iodo-3-phenylmethoxypropanoyl)amino]ethyl]-2-iodo-3-phenylmethoxypropanamide?
The IUPAC name of N-benzyl-N-[2-[benzyl-(2-iodo-3-phenylmethoxypropanoyl)amino]ethyl]-2-iodo-3-phenylmethoxypropanamide (CID 18763766) is N-benzyl-N-[2-[benzyl-(2-iodo-3-phenylmethoxypropanoyl)amino]ethyl]-2-iodo-3-phenylmethoxypropanamide.
What is the SMILES notation for N-benzyl-N-[2-[benzyl-(2-iodo-3-phenylmethoxypropanoyl)amino]ethyl]-2-iodo-3-phenylmethoxypropanamide?
The canonical SMILES for N-benzyl-N-[2-[benzyl-(2-iodo-3-phenylmethoxypropanoyl)amino]ethyl]-2-iodo-3-phenylmethoxypropanamide is O=C(C(I)COCc1ccccc1)N(CCN(Cc1ccccc1)C(=O)C(I)COCc1ccccc1)Cc1ccccc1.
What is the InChIKey of N-benzyl-N-[2-[benzyl-(2-iodo-3-phenylmethoxypropanoyl)amino]ethyl]-2-iodo-3-phenylmethoxypropanamide?
The InChIKey is SATQUIDRBVISFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H38I2N2O4/c37-33(27-43-25-31-17-9-3-10-18-31)35(41)39(23-29-13-5-1-6-14-29)21-22-40(24-30-15-7-2-8-16-30)36(42)34(38)28-44-26-32-19-11-4-12-20-32/h1-20,33-34H,21-28H2.
What are the key properties of N-benzyl-N-[2-[benzyl-(2-iodo-3-phenylmethoxypropanoyl)amino]ethyl]-2-iodo-3-phenylmethoxypropanamide?
N-benzyl-N-[2-[benzyl-(2-iodo-3-phenylmethoxypropanoyl)amino]ethyl]-2-iodo-3-phenylmethoxypropanamide has a molecular weight of 816.52 g/mol, XLogP of 7.08, 17 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-[2-[benzyl-(2-iodo-3-phenylmethoxypropanoyl)amino]ethyl]-2-iodo-3-phenylmethoxypropanamide is sourced from PubChem (CID 18763766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).