N-[(2S)-2-(2-benzoylanilino)-3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propyl]-3-[2-(dimethylamino)ethoxy]benzamide

C45H46N4O5 — CID 11721801

IUPACN-[(2S)-2-(2-benzoylanilino)-3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propyl]-3-[2-(dimethylamino)ethoxy]benzamide
SMILESCc1oc(-c2ccccc2)nc1CCOc1ccc(C[C@@H](CNC(=O)c2cccc(OCCN(C)C)c2)Nc2ccccc2C(=O)c2ccccc2)cc1
InChIInChI=1S/C45H46N4O5/c1-32-41(48-45(54-32)35-15-8-5-9-16-35)25-27-52-38-23-21-33(22-24-38)29-37(31-46-44(51)36-17-12-18-39(30-36)53-28-26-49(2)3)47-42-20-11-10-19-40(42)43(50)34-13-6-4-7-14-34/h4-24,30,37,47H,25-29,31H2,1-3H3,(H,46,51)/t37-/m0/s1
InChIKeyLFZYTTDKSSWXMR-QNGWXLTQSA-N
MW722.89 g/mol
LogP7.90
Rot. Bonds18

About N-[(2S)-2-(2-benzoylanilino)-3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propyl]-3-[2-(dimethylamino)ethoxy]benzamide

N-[(2S)-2-(2-benzoylanilino)-3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propyl]-3-[2-(dimethylamino)ethoxy]benzamide (PubChem CID 11721801) has the molecular formula C45H46N4O5 and a molecular weight of 722.89 g/mol. Its IUPAC name is N-[(2S)-2-(2-benzoylanilino)-3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propyl]-3-[2-(dimethylamino)ethoxy]benzamide.

Molecular Properties

Compound NameN-[(2S)-2-(2-benzoylanilino)-3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propyl]-3-[2-(dimethylamino)ethoxy]benzamide
PubChem CID11721801
Molecular FormulaC45H46N4O5
Molecular Weight722.89 g/mol
Exact Mass722.35
IUPAC NameN-[(2S)-2-(2-benzoylanilino)-3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propyl]-3-[2-(dimethylamino)ethoxy]benzamide
SMILESCc1oc(-c2ccccc2)nc1CCOc1ccc(C[C@@H](CNC(=O)c2cccc(OCCN(C)C)c2)Nc2ccccc2C(=O)c2ccccc2)cc1
InChIInChI=1S/C45H46N4O5/c1-32-41(48-45(54-32)35-15-8-5-9-16-35)25-27-52-38-23-21-33(22-24-38)29-37(31-46-44(51)36-17-12-18-39(30-36)53-28-26-49(2)3)47-42-20-11-10-19-40(42)43(50)34-13-6-4-7-14-34/h4-24,30,37,47H,25-29,31H2,1-3H3,(H,46,51)/t37-/m0/s1
InChIKeyLFZYTTDKSSWXMR-QNGWXLTQSA-N
XLogP7.90
TPSA105.93 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500722.89
LogP ≤ 57.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-(2-benzoylanilino)-3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propyl]-3-[2-(dimethylamino)ethoxy]benzamide?
The IUPAC name of N-[(2S)-2-(2-benzoylanilino)-3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propyl]-3-[2-(dimethylamino)ethoxy]benzamide (CID 11721801) is N-[(2S)-2-(2-benzoylanilino)-3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propyl]-3-[2-(dimethylamino)ethoxy]benzamide.
What is the SMILES notation for N-[(2S)-2-(2-benzoylanilino)-3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propyl]-3-[2-(dimethylamino)ethoxy]benzamide?
The canonical SMILES for N-[(2S)-2-(2-benzoylanilino)-3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propyl]-3-[2-(dimethylamino)ethoxy]benzamide is Cc1oc(-c2ccccc2)nc1CCOc1ccc(C[C@@H](CNC(=O)c2cccc(OCCN(C)C)c2)Nc2ccccc2C(=O)c2ccccc2)cc1.
What is the InChIKey of N-[(2S)-2-(2-benzoylanilino)-3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propyl]-3-[2-(dimethylamino)ethoxy]benzamide?
The InChIKey is LFZYTTDKSSWXMR-QNGWXLTQSA-N. The full InChI is InChI=1S/C45H46N4O5/c1-32-41(48-45(54-32)35-15-8-5-9-16-35)25-27-52-38-23-21-33(22-24-38)29-37(31-46-44(51)36-17-12-18-39(30-36)53-28-26-49(2)3)47-42-20-11-10-19-40(42)43(50)34-13-6-4-7-14-34/h4-24,30,37,47H,25-29,31H2,1-3H3,(H,46,51)/t37-/m0/s1.
What are the key properties of N-[(2S)-2-(2-benzoylanilino)-3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propyl]-3-[2-(dimethylamino)ethoxy]benzamide?
N-[(2S)-2-(2-benzoylanilino)-3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propyl]-3-[2-(dimethylamino)ethoxy]benzamide has a molecular weight of 722.89 g/mol, XLogP of 7.90, 18 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-(2-benzoylanilino)-3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propyl]-3-[2-(dimethylamino)ethoxy]benzamide is sourced from PubChem (CID 11721801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).