tert-butyl N-[2-[[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-[2-[5-(1-hydroxyethyl)-2-methylanilino]acetyl]amino]ethyl]-N-ethylcarbamate

C31H45N5O5 — CID 66879983

About tert-butyl N-[2-[[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-[2-[5-(1-hydroxyethyl)-2-methylanilino]acetyl]amino]ethyl]-N-ethylcarbamate

tert-butyl N-[2-[[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-[2-[5-(1-hydroxyethyl)-2-methylanilino]acetyl]amino]ethyl]-N-ethylcarbamate (PubChem CID 66879983) has the molecular formula C31H45N5O5 and a molecular weight of 567.73 g/mol. Its IUPAC name is tert-butyl N-[2-[[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-[2-[5-(1-hydroxyethyl)-2-methylanilino]acetyl]amino]ethyl]-N-ethylcarbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2-[[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-[2-[5-(1-hydroxyethyl)-2-methylanilino]acetyl]amino]ethyl]-N-ethylcarbamate
• PubChem CID: 66879983
• Molecular Formula: C31H45N5O5
• Molecular Weight: 567.73 g/mol
• Exact Mass: 567.34
• IUPAC Name: tert-butyl N-[2-[[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-[2-[5-(1-hydroxyethyl)-2-methylanilino]acetyl]amino]ethyl]-N-ethylcarbamate
• SMILES: CCN(CCN(CC(=O)N(C)N1Cc2ccccc2C1)C(=O)CNc1cc(C(C)O)ccc1C)C(=O)OC(C)(C)C
• InChI: InChI=1S/C31H45N5O5/c1-8-34(30(40)41-31(4,5)6)15-16-35(28(38)18-32-27-17-24(23(3)37)14-13-22(27)2)21-29(39)33(7)36-19-25-11-9-10-12-26(25)20-36/h9-14,17,23,32,37H,8,15-16,18-21H2,1-7H3
• InChIKey: LADMCKYQRSAZBP-UHFFFAOYSA-N
• XLogP: 3.94
• TPSA: 105.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	567.73
LogP ≤ 5	3.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-[2-[5-(1-hydroxyethyl)-2-methylanilino]acetyl]amino]ethyl]-N-ethylcarbamate?

The IUPAC name of tert-butyl N-[2-[[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-[2-[5-(1-hydroxyethyl)-2-methylanilino]acetyl]amino]ethyl]-N-ethylcarbamate (CID 66879983) is tert-butyl N-[2-[[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-[2-[5-(1-hydroxyethyl)-2-methylanilino]acetyl]amino]ethyl]-N-ethylcarbamate.

What is the SMILES notation for tert-butyl N-[2-[[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-[2-[5-(1-hydroxyethyl)-2-methylanilino]acetyl]amino]ethyl]-N-ethylcarbamate?

The canonical SMILES for tert-butyl N-[2-[[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-[2-[5-(1-hydroxyethyl)-2-methylanilino]acetyl]amino]ethyl]-N-ethylcarbamate is CCN(CCN(CC(=O)N(C)N1Cc2ccccc2C1)C(=O)CNc1cc(C(C)O)ccc1C)C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl N-[2-[[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-[2-[5-(1-hydroxyethyl)-2-methylanilino]acetyl]amino]ethyl]-N-ethylcarbamate?

The InChIKey is LADMCKYQRSAZBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H45N5O5/c1-8-34(30(40)41-31(4,5)6)15-16-35(28(38)18-32-27-17-24(23(3)37)14-13-22(27)2)21-29(39)33(7)36-19-25-11-9-10-12-26(25)20-36/h9-14,17,23,32,37H,8,15-16,18-21H2,1-7H3.

What are the key properties of tert-butyl N-[2-[[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-[2-[5-(1-hydroxyethyl)-2-methylanilino]acetyl]amino]ethyl]-N-ethylcarbamate?

tert-butyl N-[2-[[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-[2-[5-(1-hydroxyethyl)-2-methylanilino]acetyl]amino]ethyl]-N-ethylcarbamate has a molecular weight of 567.73 g/mol, XLogP of 3.94, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-[[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-[2-[5-(1-hydroxyethyl)-2-methylanilino]acetyl]amino]ethyl]-N-ethylcarbamate is sourced from PubChem (CID 66879983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).