2-(5-acetamido-N-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-2-methylanilino)-N-[2-(propan-2-ylamino)ethyl]acetamide;dihydrochloride

C27H40Cl2N6O3 — CID 140561312

IUPAC2-(5-acetamido-N-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-2-methylanilino)-N-[2-(propan-2-ylamino)ethyl]acetamide;dihydrochloride
SMILESCC(=O)Nc1ccc(C)c(N(CC(=O)NCCNC(C)C)CC(=O)N(C)N2Cc3ccccc3C2)c1.Cl.Cl
InChIInChI=1S/C27H38N6O3.2ClH/c1-19(2)28-12-13-29-26(35)17-32(25-14-24(30-21(4)34)11-10-20(25)3)18-27(36)31(5)33-15-22-8-6-7-9-23(22)16-33;;/h6-11,14,19,28H,12-13,15-18H2,1-5H3,(H,29,35)(H,30,34);2*1H
InChIKeyOXFFLUFHARPHBX-UHFFFAOYSA-N
MW567.56 g/mol
LogP3.11
Rot. Bonds11

About 2-(5-acetamido-N-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-2-methylanilino)-N-[2-(propan-2-ylamino)ethyl]acetamide;dihydrochloride

2-(5-acetamido-N-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-2-methylanilino)-N-[2-(propan-2-ylamino)ethyl]acetamide;dihydrochloride (PubChem CID 140561312) has the molecular formula C27H40Cl2N6O3 and a molecular weight of 567.56 g/mol. Its IUPAC name is 2-(5-acetamido-N-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-2-methylanilino)-N-[2-(propan-2-ylamino)ethyl]acetamide;dihydrochloride.

Molecular Properties

Compound Name2-(5-acetamido-N-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-2-methylanilino)-N-[2-(propan-2-ylamino)ethyl]acetamide;dihydrochloride
PubChem CID140561312
Molecular FormulaC27H40Cl2N6O3
Molecular Weight567.56 g/mol
Exact Mass566.25
IUPAC Name2-(5-acetamido-N-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-2-methylanilino)-N-[2-(propan-2-ylamino)ethyl]acetamide;dihydrochloride
SMILESCC(=O)Nc1ccc(C)c(N(CC(=O)NCCNC(C)C)CC(=O)N(C)N2Cc3ccccc3C2)c1.Cl.Cl
InChIInChI=1S/C27H38N6O3.2ClH/c1-19(2)28-12-13-29-26(35)17-32(25-14-24(30-21(4)34)11-10-20(25)3)18-27(36)31(5)33-15-22-8-6-7-9-23(22)16-33;;/h6-11,14,19,28H,12-13,15-18H2,1-5H3,(H,29,35)(H,30,34);2*1H
InChIKeyOXFFLUFHARPHBX-UHFFFAOYSA-N
XLogP3.11
TPSA97.02 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.56
LogP ≤ 53.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(5-acetamido-N-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-2-methylanilino)-N-[2-(propan-2-ylamino)ethyl]acetamide;dihydrochloride?
The IUPAC name of 2-(5-acetamido-N-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-2-methylanilino)-N-[2-(propan-2-ylamino)ethyl]acetamide;dihydrochloride (CID 140561312) is 2-(5-acetamido-N-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-2-methylanilino)-N-[2-(propan-2-ylamino)ethyl]acetamide;dihydrochloride.
What is the SMILES notation for 2-(5-acetamido-N-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-2-methylanilino)-N-[2-(propan-2-ylamino)ethyl]acetamide;dihydrochloride?
The canonical SMILES for 2-(5-acetamido-N-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-2-methylanilino)-N-[2-(propan-2-ylamino)ethyl]acetamide;dihydrochloride is CC(=O)Nc1ccc(C)c(N(CC(=O)NCCNC(C)C)CC(=O)N(C)N2Cc3ccccc3C2)c1.Cl.Cl.
What is the InChIKey of 2-(5-acetamido-N-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-2-methylanilino)-N-[2-(propan-2-ylamino)ethyl]acetamide;dihydrochloride?
The InChIKey is OXFFLUFHARPHBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38N6O3.2ClH/c1-19(2)28-12-13-29-26(35)17-32(25-14-24(30-21(4)34)11-10-20(25)3)18-27(36)31(5)33-15-22-8-6-7-9-23(22)16-33;;/h6-11,14,19,28H,12-13,15-18H2,1-5H3,(H,29,35)(H,30,34);2*1H.
What are the key properties of 2-(5-acetamido-N-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-2-methylanilino)-N-[2-(propan-2-ylamino)ethyl]acetamide;dihydrochloride?
2-(5-acetamido-N-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-2-methylanilino)-N-[2-(propan-2-ylamino)ethyl]acetamide;dihydrochloride has a molecular weight of 567.56 g/mol, XLogP of 3.11, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-acetamido-N-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-2-methylanilino)-N-[2-(propan-2-ylamino)ethyl]acetamide;dihydrochloride is sourced from PubChem (CID 140561312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).