3-[[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-[2-oxo-2-[2-(propan-2-ylamino)ethylamino]ethyl]amino]-4-methylbenzoic acid;dihydrochloride

C26H37Cl2N5O4 — CID 140561478

IUPAC3-[[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-[2-oxo-2-[2-(propan-2-ylamino)ethylamino]ethyl]amino]-4-methylbenzoic acid;dihydrochloride
SMILESCc1ccc(C(=O)O)cc1N(CC(=O)NCCNC(C)C)CC(=O)N(C)N1Cc2ccccc2C1.Cl.Cl
InChIInChI=1S/C26H35N5O4.2ClH/c1-18(2)27-11-12-28-24(32)16-30(23-13-20(26(34)35)10-9-19(23)3)17-25(33)29(4)31-14-21-7-5-6-8-22(21)15-31;;/h5-10,13,18,27H,11-12,14-17H2,1-4H3,(H,28,32)(H,34,35);2*1H
InChIKeyLQPAJCDCRTZDCT-UHFFFAOYSA-N
MW554.52 g/mol
LogP2.85
Rot. Bonds11

About 3-[[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-[2-oxo-2-[2-(propan-2-ylamino)ethylamino]ethyl]amino]-4-methylbenzoic acid;dihydrochloride

3-[[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-[2-oxo-2-[2-(propan-2-ylamino)ethylamino]ethyl]amino]-4-methylbenzoic acid;dihydrochloride (PubChem CID 140561478) has the molecular formula C26H37Cl2N5O4 and a molecular weight of 554.52 g/mol. Its IUPAC name is 3-[[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-[2-oxo-2-[2-(propan-2-ylamino)ethylamino]ethyl]amino]-4-methylbenzoic acid;dihydrochloride.

Molecular Properties

Compound Name3-[[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-[2-oxo-2-[2-(propan-2-ylamino)ethylamino]ethyl]amino]-4-methylbenzoic acid;dihydrochloride
PubChem CID140561478
Molecular FormulaC26H37Cl2N5O4
Molecular Weight554.52 g/mol
Exact Mass553.22
IUPAC Name3-[[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-[2-oxo-2-[2-(propan-2-ylamino)ethylamino]ethyl]amino]-4-methylbenzoic acid;dihydrochloride
SMILESCc1ccc(C(=O)O)cc1N(CC(=O)NCCNC(C)C)CC(=O)N(C)N1Cc2ccccc2C1.Cl.Cl
InChIInChI=1S/C26H35N5O4.2ClH/c1-18(2)27-11-12-28-24(32)16-30(23-13-20(26(34)35)10-9-19(23)3)17-25(33)29(4)31-14-21-7-5-6-8-22(21)15-31;;/h5-10,13,18,27H,11-12,14-17H2,1-4H3,(H,28,32)(H,34,35);2*1H
InChIKeyLQPAJCDCRTZDCT-UHFFFAOYSA-N
XLogP2.85
TPSA105.22 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.52
LogP ≤ 52.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-[[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-[2-oxo-2-[2-(propan-2-ylamino)ethylamino]ethyl]amino]-4-methylbenzoic acid;dihydrochloride with MolForge

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Related Compounds

3-{[(2-ethyl-1,3-dioxo-2,3-dihydro-1H-isoindol-5-yl)carbonyl]amino}benzoic acid
CID 839416
3-[[(2-Cyclohexyl-1,3-dioxo-5-isoindolyl)-oxomethyl]amino]benzoic acid
CID 1230975
3-({4-[(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)methyl]benzoyl}amino)benzoic acid
CID 1314335
Methyl 3-[2-(1,3-dioxoisoindol-2-yl)propanoylamino]benzoate
CID 2788215
2-{[(1,3-dioxooctahydro-2H-isoindol-2-yl)acetyl]amino}benzoic acid
CID 2899675
2-{[2-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)-3-phenylpropanoyl]amino}benzoic acid
CID 2894554
5-[2-(1,3-Dioxo-1,3-dihydro-isoindol-2-yl)-acetylamino]-isophthalic acid
CID 1248714
5-({[2-(3-methylbutyl)-1,3-dioxo-2,3-dihydro-1H-isoindol-5-yl]carbonyl}amino)benzene-1,3-dicarboxylic acid
CID 1340250
2-[2-[(3-carbamoylphenyl)carbamoyl]phenyl]-5-[[(2S)-1-(dimethylamino)-4-methyl-1-oxopentan-2-yl]carbamoyl]benzoic acid
CID 44421822
methyl 1-[2-[(3R)-3-methylpiperazin-1-yl]acetyl]-2,3-dihydroindole-6-carboxylate
CID 90232268
dimethyl 2-{[2-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)-4-methylpentanoyl]amino}terephthalate
CID 2789923
5-{[(1,3-dioxo-2-propyl-2,3-dihydro-1H-isoindol-5-yl)carbonyl]amino}benzene-1,3-dicarboxylic acid
CID 1287604

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-[2-oxo-2-[2-(propan-2-ylamino)ethylamino]ethyl]amino]-4-methylbenzoic acid;dihydrochloride?
The IUPAC name of 3-[[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-[2-oxo-2-[2-(propan-2-ylamino)ethylamino]ethyl]amino]-4-methylbenzoic acid;dihydrochloride (CID 140561478) is 3-[[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-[2-oxo-2-[2-(propan-2-ylamino)ethylamino]ethyl]amino]-4-methylbenzoic acid;dihydrochloride.
What is the SMILES notation for 3-[[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-[2-oxo-2-[2-(propan-2-ylamino)ethylamino]ethyl]amino]-4-methylbenzoic acid;dihydrochloride?
The canonical SMILES for 3-[[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-[2-oxo-2-[2-(propan-2-ylamino)ethylamino]ethyl]amino]-4-methylbenzoic acid;dihydrochloride is Cc1ccc(C(=O)O)cc1N(CC(=O)NCCNC(C)C)CC(=O)N(C)N1Cc2ccccc2C1.Cl.Cl.
What is the InChIKey of 3-[[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-[2-oxo-2-[2-(propan-2-ylamino)ethylamino]ethyl]amino]-4-methylbenzoic acid;dihydrochloride?
The InChIKey is LQPAJCDCRTZDCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N5O4.2ClH/c1-18(2)27-11-12-28-24(32)16-30(23-13-20(26(34)35)10-9-19(23)3)17-25(33)29(4)31-14-21-7-5-6-8-22(21)15-31;;/h5-10,13,18,27H,11-12,14-17H2,1-4H3,(H,28,32)(H,34,35);2*1H.
What are the key properties of 3-[[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-[2-oxo-2-[2-(propan-2-ylamino)ethylamino]ethyl]amino]-4-methylbenzoic acid;dihydrochloride?
3-[[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-[2-oxo-2-[2-(propan-2-ylamino)ethylamino]ethyl]amino]-4-methylbenzoic acid;dihydrochloride has a molecular weight of 554.52 g/mol, XLogP of 2.85, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-[2-oxo-2-[2-(propan-2-ylamino)ethylamino]ethyl]amino]-4-methylbenzoic acid;dihydrochloride is sourced from PubChem (CID 140561478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).