tert-butyl N-[(2S)-2-[[2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]acetyl]amino]-2-phenylethyl]carbamate

C32H37ClN6O5 — CID 129077567

About tert-butyl N-[(2S)-2-[[2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]acetyl]amino]-2-phenylethyl]carbamate

tert-butyl N-[(2S)-2-[[2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]acetyl]amino]-2-phenylethyl]carbamate (PubChem CID 129077567) has the molecular formula C32H37ClN6O5 and a molecular weight of 621.14 g/mol. Its IUPAC name is tert-butyl N-[(2S)-2-[[2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]acetyl]amino]-2-phenylethyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2S)-2-[[2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]acetyl]amino]-2-phenylethyl]carbamate
• PubChem CID: 129077567
• Molecular Formula: C32H37ClN6O5
• Molecular Weight: 621.14 g/mol
• Exact Mass: 620.25
• IUPAC Name: tert-butyl N-[(2S)-2-[[2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]acetyl]amino]-2-phenylethyl]carbamate
• SMILES: CC(C)(C)OC(=O)NC[C@@H](NC(=O)CN1Cc2ccc(-c3nc(NC4CCOCC4)ncc3Cl)cc2C1=O)c1ccccc1
• InChI: InChI=1S/C32H37ClN6O5/c1-32(2,3)44-31(42)35-17-26(20-7-5-4-6-8-20)37-27(40)19-39-18-22-10-9-21(15-24(22)29(39)41)28-25(33)16-34-30(38-28)36-23-11-13-43-14-12-23/h4-10,15-16,23,26H,11-14,17-19H2,1-3H3,(H,35,42)(H,37,40)(H,34,36,38)/t26-/m1/s1
• InChIKey: FYUHEDIVMRRXAA-AREMUKBSSA-N
• XLogP: 4.73
• TPSA: 134.78 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	621.14
LogP ≤ 5	4.73
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-2-[[2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]acetyl]amino]-2-phenylethyl]carbamate?

The IUPAC name of tert-butyl N-[(2S)-2-[[2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]acetyl]amino]-2-phenylethyl]carbamate (CID 129077567) is tert-butyl N-[(2S)-2-[[2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]acetyl]amino]-2-phenylethyl]carbamate.

What is the SMILES notation for tert-butyl N-[(2S)-2-[[2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]acetyl]amino]-2-phenylethyl]carbamate?

The canonical SMILES for tert-butyl N-[(2S)-2-[[2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]acetyl]amino]-2-phenylethyl]carbamate is CC(C)(C)OC(=O)NC[C@@H](NC(=O)CN1Cc2ccc(-c3nc(NC4CCOCC4)ncc3Cl)cc2C1=O)c1ccccc1.

What is the InChIKey of tert-butyl N-[(2S)-2-[[2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]acetyl]amino]-2-phenylethyl]carbamate?

The InChIKey is FYUHEDIVMRRXAA-AREMUKBSSA-N. The full InChI is InChI=1S/C32H37ClN6O5/c1-32(2,3)44-31(42)35-17-26(20-7-5-4-6-8-20)37-27(40)19-39-18-22-10-9-21(15-24(22)29(39)41)28-25(33)16-34-30(38-28)36-23-11-13-43-14-12-23/h4-10,15-16,23,26H,11-14,17-19H2,1-3H3,(H,35,42)(H,37,40)(H,34,36,38)/t26-/m1/s1.

What are the key properties of tert-butyl N-[(2S)-2-[[2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]acetyl]amino]-2-phenylethyl]carbamate?

tert-butyl N-[(2S)-2-[[2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]acetyl]amino]-2-phenylethyl]carbamate has a molecular weight of 621.14 g/mol, XLogP of 4.73, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2S)-2-[[2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]acetyl]amino]-2-phenylethyl]carbamate is sourced from PubChem (CID 129077567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).