N-[(2S)-3-(4-acetamidophenyl)-1-[2-(4-methoxyanilino)ethylamino]-1-oxopropan-2-yl]-3-methylbenzamide

C28H32N4O4 — CID 23648323

IUPACN-[(2S)-3-(4-acetamidophenyl)-1-[2-(4-methoxyanilino)ethylamino]-1-oxopropan-2-yl]-3-methylbenzamide
SMILESCOc1ccc(NCCNC(=O)[C@H](Cc2ccc(NC(C)=O)cc2)NC(=O)c2cccc(C)c2)cc1
InChIInChI=1S/C28H32N4O4/c1-19-5-4-6-22(17-19)27(34)32-26(18-21-7-9-24(10-8-21)31-20(2)33)28(35)30-16-15-29-23-11-13-25(36-3)14-12-23/h4-14,17,26,29H,15-16,18H2,1-3H3,(H,30,35)(H,31,33)(H,32,34)/t26-/m0/s1
InChIKeyWVRIPDPILFUOBB-SANMLTNESA-N
MW488.59 g/mol
LogP3.53
Rot. Bonds11

About N-[(2S)-3-(4-acetamidophenyl)-1-[2-(4-methoxyanilino)ethylamino]-1-oxopropan-2-yl]-3-methylbenzamide

N-[(2S)-3-(4-acetamidophenyl)-1-[2-(4-methoxyanilino)ethylamino]-1-oxopropan-2-yl]-3-methylbenzamide (PubChem CID 23648323) has the molecular formula C28H32N4O4 and a molecular weight of 488.59 g/mol. Its IUPAC name is N-[(2S)-3-(4-acetamidophenyl)-1-[2-(4-methoxyanilino)ethylamino]-1-oxopropan-2-yl]-3-methylbenzamide.

Molecular Properties

Compound NameN-[(2S)-3-(4-acetamidophenyl)-1-[2-(4-methoxyanilino)ethylamino]-1-oxopropan-2-yl]-3-methylbenzamide
PubChem CID23648323
Molecular FormulaC28H32N4O4
Molecular Weight488.59 g/mol
Exact Mass488.24
IUPAC NameN-[(2S)-3-(4-acetamidophenyl)-1-[2-(4-methoxyanilino)ethylamino]-1-oxopropan-2-yl]-3-methylbenzamide
SMILESCOc1ccc(NCCNC(=O)[C@H](Cc2ccc(NC(C)=O)cc2)NC(=O)c2cccc(C)c2)cc1
InChIInChI=1S/C28H32N4O4/c1-19-5-4-6-22(17-19)27(34)32-26(18-21-7-9-24(10-8-21)31-20(2)33)28(35)30-16-15-29-23-11-13-25(36-3)14-12-23/h4-14,17,26,29H,15-16,18H2,1-3H3,(H,30,35)(H,31,33)(H,32,34)/t26-/m0/s1
InChIKeyWVRIPDPILFUOBB-SANMLTNESA-N
XLogP3.53
TPSA108.56 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.59
LogP ≤ 53.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-3-(4-acetamidophenyl)-1-[2-(4-methoxyanilino)ethylamino]-1-oxopropan-2-yl]-3-methylbenzamide?
The IUPAC name of N-[(2S)-3-(4-acetamidophenyl)-1-[2-(4-methoxyanilino)ethylamino]-1-oxopropan-2-yl]-3-methylbenzamide (CID 23648323) is N-[(2S)-3-(4-acetamidophenyl)-1-[2-(4-methoxyanilino)ethylamino]-1-oxopropan-2-yl]-3-methylbenzamide.
What is the SMILES notation for N-[(2S)-3-(4-acetamidophenyl)-1-[2-(4-methoxyanilino)ethylamino]-1-oxopropan-2-yl]-3-methylbenzamide?
The canonical SMILES for N-[(2S)-3-(4-acetamidophenyl)-1-[2-(4-methoxyanilino)ethylamino]-1-oxopropan-2-yl]-3-methylbenzamide is COc1ccc(NCCNC(=O)[C@H](Cc2ccc(NC(C)=O)cc2)NC(=O)c2cccc(C)c2)cc1.
What is the InChIKey of N-[(2S)-3-(4-acetamidophenyl)-1-[2-(4-methoxyanilino)ethylamino]-1-oxopropan-2-yl]-3-methylbenzamide?
The InChIKey is WVRIPDPILFUOBB-SANMLTNESA-N. The full InChI is InChI=1S/C28H32N4O4/c1-19-5-4-6-22(17-19)27(34)32-26(18-21-7-9-24(10-8-21)31-20(2)33)28(35)30-16-15-29-23-11-13-25(36-3)14-12-23/h4-14,17,26,29H,15-16,18H2,1-3H3,(H,30,35)(H,31,33)(H,32,34)/t26-/m0/s1.
What are the key properties of N-[(2S)-3-(4-acetamidophenyl)-1-[2-(4-methoxyanilino)ethylamino]-1-oxopropan-2-yl]-3-methylbenzamide?
N-[(2S)-3-(4-acetamidophenyl)-1-[2-(4-methoxyanilino)ethylamino]-1-oxopropan-2-yl]-3-methylbenzamide has a molecular weight of 488.59 g/mol, XLogP of 3.53, 11 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-3-(4-acetamidophenyl)-1-[2-(4-methoxyanilino)ethylamino]-1-oxopropan-2-yl]-3-methylbenzamide is sourced from PubChem (CID 23648323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).