2-[N-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-4-(4-ethyl-5-oxo-1,3,4-oxadiazol-2-yl)-2-methylanilino]-N-(4-methylpentyl)acetamide

C30H40N6O4 — CID 58135199

IUPAC2-[N-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-4-(4-ethyl-5-oxo-1,3,4-oxadiazol-2-yl)-2-methylanilino]-N-(4-methylpentyl)acetamide
SMILESCCn1nc(-c2ccc(N(CC(=O)NCCCC(C)C)CC(=O)N(C)N3Cc4ccccc4C3)c(C)c2)oc1=O
InChIInChI=1S/C30H40N6O4/c1-6-36-30(39)40-29(32-36)23-13-14-26(22(4)16-23)34(19-27(37)31-15-9-10-21(2)3)20-28(38)33(5)35-17-24-11-7-8-12-25(24)18-35/h7-8,11-14,16,21H,6,9-10,15,17-20H2,1-5H3,(H,31,37)
InChIKeyMWSPSRIBOIEXTB-UHFFFAOYSA-N
MW548.69 g/mol
LogP3.58
Rot. Bonds12

About 2-[N-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-4-(4-ethyl-5-oxo-1,3,4-oxadiazol-2-yl)-2-methylanilino]-N-(4-methylpentyl)acetamide

2-[N-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-4-(4-ethyl-5-oxo-1,3,4-oxadiazol-2-yl)-2-methylanilino]-N-(4-methylpentyl)acetamide (PubChem CID 58135199) has the molecular formula C30H40N6O4 and a molecular weight of 548.69 g/mol. Its IUPAC name is 2-[N-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-4-(4-ethyl-5-oxo-1,3,4-oxadiazol-2-yl)-2-methylanilino]-N-(4-methylpentyl)acetamide.

Molecular Properties

Compound Name2-[N-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-4-(4-ethyl-5-oxo-1,3,4-oxadiazol-2-yl)-2-methylanilino]-N-(4-methylpentyl)acetamide
PubChem CID58135199
Molecular FormulaC30H40N6O4
Molecular Weight548.69 g/mol
Exact Mass548.31
IUPAC Name2-[N-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-4-(4-ethyl-5-oxo-1,3,4-oxadiazol-2-yl)-2-methylanilino]-N-(4-methylpentyl)acetamide
SMILESCCn1nc(-c2ccc(N(CC(=O)NCCCC(C)C)CC(=O)N(C)N3Cc4ccccc4C3)c(C)c2)oc1=O
InChIInChI=1S/C30H40N6O4/c1-6-36-30(39)40-29(32-36)23-13-14-26(22(4)16-23)34(19-27(37)31-15-9-10-21(2)3)20-28(38)33(5)35-17-24-11-7-8-12-25(24)18-35/h7-8,11-14,16,21H,6,9-10,15,17-20H2,1-5H3,(H,31,37)
InChIKeyMWSPSRIBOIEXTB-UHFFFAOYSA-N
XLogP3.58
TPSA103.92 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.69
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-[N-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-4-(4-ethyl-5-oxo-1,3,4-oxadiazol-2-yl)-2-methylanilino]-N-(4-methylpentyl)acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[N-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-4-(4-ethyl-5-oxo-1,3,4-oxadiazol-2-yl)-2-methylanilino]-N-(4-methylpentyl)acetamide?
The IUPAC name of 2-[N-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-4-(4-ethyl-5-oxo-1,3,4-oxadiazol-2-yl)-2-methylanilino]-N-(4-methylpentyl)acetamide (CID 58135199) is 2-[N-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-4-(4-ethyl-5-oxo-1,3,4-oxadiazol-2-yl)-2-methylanilino]-N-(4-methylpentyl)acetamide.
What is the SMILES notation for 2-[N-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-4-(4-ethyl-5-oxo-1,3,4-oxadiazol-2-yl)-2-methylanilino]-N-(4-methylpentyl)acetamide?
The canonical SMILES for 2-[N-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-4-(4-ethyl-5-oxo-1,3,4-oxadiazol-2-yl)-2-methylanilino]-N-(4-methylpentyl)acetamide is CCn1nc(-c2ccc(N(CC(=O)NCCCC(C)C)CC(=O)N(C)N3Cc4ccccc4C3)c(C)c2)oc1=O.
What is the InChIKey of 2-[N-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-4-(4-ethyl-5-oxo-1,3,4-oxadiazol-2-yl)-2-methylanilino]-N-(4-methylpentyl)acetamide?
The InChIKey is MWSPSRIBOIEXTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40N6O4/c1-6-36-30(39)40-29(32-36)23-13-14-26(22(4)16-23)34(19-27(37)31-15-9-10-21(2)3)20-28(38)33(5)35-17-24-11-7-8-12-25(24)18-35/h7-8,11-14,16,21H,6,9-10,15,17-20H2,1-5H3,(H,31,37).
What are the key properties of 2-[N-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-4-(4-ethyl-5-oxo-1,3,4-oxadiazol-2-yl)-2-methylanilino]-N-(4-methylpentyl)acetamide?
2-[N-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-4-(4-ethyl-5-oxo-1,3,4-oxadiazol-2-yl)-2-methylanilino]-N-(4-methylpentyl)acetamide has a molecular weight of 548.69 g/mol, XLogP of 3.58, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-4-(4-ethyl-5-oxo-1,3,4-oxadiazol-2-yl)-2-methylanilino]-N-(4-methylpentyl)acetamide is sourced from PubChem (CID 58135199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).