methyl N-[3-[[2-[[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-[2-(propan-2-ylamino)ethyl]amino]-2-oxoethyl]amino]-4-methylphenyl]carbamate;dihydrochloride

C27H40Cl2N6O4 — CID 66880722

About methyl N-[3-[[2-[[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-[2-(propan-2-ylamino)ethyl]amino]-2-oxoethyl]amino]-4-methylphenyl]carbamate;dihydrochloride

methyl N-[3-[[2-[[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-[2-(propan-2-ylamino)ethyl]amino]-2-oxoethyl]amino]-4-methylphenyl]carbamate;dihydrochloride (PubChem CID 66880722) has the molecular formula C27H40Cl2N6O4 and a molecular weight of 583.56 g/mol. Its IUPAC name is methyl N-[3-[[2-[[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-[2-(propan-2-ylamino)ethyl]amino]-2-oxoethyl]amino]-4-methylphenyl]carbamate;dihydrochloride.

Molecular Properties

• Compound Name: methyl N-[3-[[2-[[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-[2-(propan-2-ylamino)ethyl]amino]-2-oxoethyl]amino]-4-methylphenyl]carbamate;dihydrochloride
• PubChem CID: 66880722
• Molecular Formula: C27H40Cl2N6O4
• Molecular Weight: 583.56 g/mol
• Exact Mass: 582.25
• IUPAC Name: methyl N-[3-[[2-[[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-[2-(propan-2-ylamino)ethyl]amino]-2-oxoethyl]amino]-4-methylphenyl]carbamate;dihydrochloride
• SMILES: COC(=O)Nc1ccc(C)c(NCC(=O)N(CCNC(C)C)CC(=O)N(C)N2Cc3ccccc3C2)c1.Cl.Cl
• InChI: InChI=1S/C27H38N6O4.2ClH/c1-19(2)28-12-13-32(18-26(35)31(4)33-16-21-8-6-7-9-22(21)17-33)25(34)15-29-24-14-23(11-10-20(24)3)30-27(36)37-5;;/h6-11,14,19,28-29H,12-13,15-18H2,1-5H3,(H,30,36);2*1H
• InChIKey: BSTIDCPQBPGDAK-UHFFFAOYSA-N
• XLogP: 3.64
• TPSA: 106.25 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	583.56
LogP ≤ 5	3.64
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl N-[3-[[2-[[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-[2-(propan-2-ylamino)ethyl]amino]-2-oxoethyl]amino]-4-methylphenyl]carbamate;dihydrochloride?

The IUPAC name of methyl N-[3-[[2-[[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-[2-(propan-2-ylamino)ethyl]amino]-2-oxoethyl]amino]-4-methylphenyl]carbamate;dihydrochloride (CID 66880722) is methyl N-[3-[[2-[[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-[2-(propan-2-ylamino)ethyl]amino]-2-oxoethyl]amino]-4-methylphenyl]carbamate;dihydrochloride.

What is the SMILES notation for methyl N-[3-[[2-[[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-[2-(propan-2-ylamino)ethyl]amino]-2-oxoethyl]amino]-4-methylphenyl]carbamate;dihydrochloride?

The canonical SMILES for methyl N-[3-[[2-[[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-[2-(propan-2-ylamino)ethyl]amino]-2-oxoethyl]amino]-4-methylphenyl]carbamate;dihydrochloride is COC(=O)Nc1ccc(C)c(NCC(=O)N(CCNC(C)C)CC(=O)N(C)N2Cc3ccccc3C2)c1.Cl.Cl.

What is the InChIKey of methyl N-[3-[[2-[[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-[2-(propan-2-ylamino)ethyl]amino]-2-oxoethyl]amino]-4-methylphenyl]carbamate;dihydrochloride?

The InChIKey is BSTIDCPQBPGDAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38N6O4.2ClH/c1-19(2)28-12-13-32(18-26(35)31(4)33-16-21-8-6-7-9-22(21)17-33)25(34)15-29-24-14-23(11-10-20(24)3)30-27(36)37-5;;/h6-11,14,19,28-29H,12-13,15-18H2,1-5H3,(H,30,36);2*1H.

What are the key properties of methyl N-[3-[[2-[[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-[2-(propan-2-ylamino)ethyl]amino]-2-oxoethyl]amino]-4-methylphenyl]carbamate;dihydrochloride?

methyl N-[3-[[2-[[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-[2-(propan-2-ylamino)ethyl]amino]-2-oxoethyl]amino]-4-methylphenyl]carbamate;dihydrochloride has a molecular weight of 583.56 g/mol, XLogP of 3.64, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[3-[[2-[[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-[2-(propan-2-ylamino)ethyl]amino]-2-oxoethyl]amino]-4-methylphenyl]carbamate;dihydrochloride is sourced from PubChem (CID 66880722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).