tert-butyl N-[2-[[2-(N-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-2-methyl-5-pyrimidin-2-ylanilino)acetyl]amino]ethyl]-N-propan-2-ylcarbamate

C34H45N7O4 — CID 123507093

About tert-butyl N-[2-[[2-(N-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-2-methyl-5-pyrimidin-2-ylanilino)acetyl]amino]ethyl]-N-propan-2-ylcarbamate

tert-butyl N-[2-[[2-(N-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-2-methyl-5-pyrimidin-2-ylanilino)acetyl]amino]ethyl]-N-propan-2-ylcarbamate (PubChem CID 123507093) has the molecular formula C34H45N7O4 and a molecular weight of 615.78 g/mol. Its IUPAC name is tert-butyl N-[2-[[2-(N-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-2-methyl-5-pyrimidin-2-ylanilino)acetyl]amino]ethyl]-N-propan-2-ylcarbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2-[[2-(N-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-2-methyl-5-pyrimidin-2-ylanilino)acetyl]amino]ethyl]-N-propan-2-ylcarbamate
• PubChem CID: 123507093
• Molecular Formula: C34H45N7O4
• Molecular Weight: 615.78 g/mol
• Exact Mass: 615.35
• IUPAC Name: tert-butyl N-[2-[[2-(N-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-2-methyl-5-pyrimidin-2-ylanilino)acetyl]amino]ethyl]-N-propan-2-ylcarbamate
• SMILES: Cc1ccc(-c2ncccn2)cc1N(CC(=O)NCCN(C(=O)OC(C)(C)C)C(C)C)CC(=O)N(C)N1Cc2ccccc2C1
• InChI: InChI=1S/C34H45N7O4/c1-24(2)41(33(44)45-34(4,5)6)18-17-35-30(42)22-39(29-19-26(14-13-25(29)3)32-36-15-10-16-37-32)23-31(43)38(7)40-20-27-11-8-9-12-28(27)21-40/h8-16,19,24H,17-18,20-23H2,1-7H3,(H,35,42)
• InChIKey: QDJXZYWNVMYFOD-UHFFFAOYSA-N
• XLogP: 4.41
• TPSA: 111.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	615.78
LogP ≤ 5	4.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[2-(N-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-2-methyl-5-pyrimidin-2-ylanilino)acetyl]amino]ethyl]-N-propan-2-ylcarbamate?

The IUPAC name of tert-butyl N-[2-[[2-(N-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-2-methyl-5-pyrimidin-2-ylanilino)acetyl]amino]ethyl]-N-propan-2-ylcarbamate (CID 123507093) is tert-butyl N-[2-[[2-(N-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-2-methyl-5-pyrimidin-2-ylanilino)acetyl]amino]ethyl]-N-propan-2-ylcarbamate.

What is the SMILES notation for tert-butyl N-[2-[[2-(N-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-2-methyl-5-pyrimidin-2-ylanilino)acetyl]amino]ethyl]-N-propan-2-ylcarbamate?

The canonical SMILES for tert-butyl N-[2-[[2-(N-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-2-methyl-5-pyrimidin-2-ylanilino)acetyl]amino]ethyl]-N-propan-2-ylcarbamate is Cc1ccc(-c2ncccn2)cc1N(CC(=O)NCCN(C(=O)OC(C)(C)C)C(C)C)CC(=O)N(C)N1Cc2ccccc2C1.

What is the InChIKey of tert-butyl N-[2-[[2-(N-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-2-methyl-5-pyrimidin-2-ylanilino)acetyl]amino]ethyl]-N-propan-2-ylcarbamate?

The InChIKey is QDJXZYWNVMYFOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H45N7O4/c1-24(2)41(33(44)45-34(4,5)6)18-17-35-30(42)22-39(29-19-26(14-13-25(29)3)32-36-15-10-16-37-32)23-31(43)38(7)40-20-27-11-8-9-12-28(27)21-40/h8-16,19,24H,17-18,20-23H2,1-7H3,(H,35,42).

What are the key properties of tert-butyl N-[2-[[2-(N-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-2-methyl-5-pyrimidin-2-ylanilino)acetyl]amino]ethyl]-N-propan-2-ylcarbamate?

tert-butyl N-[2-[[2-(N-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-2-methyl-5-pyrimidin-2-ylanilino)acetyl]amino]ethyl]-N-propan-2-ylcarbamate has a molecular weight of 615.78 g/mol, XLogP of 4.41, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-[[2-(N-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-2-methyl-5-pyrimidin-2-ylanilino)acetyl]amino]ethyl]-N-propan-2-ylcarbamate is sourced from PubChem (CID 123507093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).