tert-butyl N-[(1S)-1-(3-chlorophenyl)-2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methylamino]-2-oxoethyl]carbamate

C27H29ClN4O6 — CID 170177193

About tert-butyl N-[(1S)-1-(3-chlorophenyl)-2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methylamino]-2-oxoethyl]carbamate

tert-butyl N-[(1S)-1-(3-chlorophenyl)-2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methylamino]-2-oxoethyl]carbamate (PubChem CID 170177193) has the molecular formula C27H29ClN4O6 and a molecular weight of 541.00 g/mol. Its IUPAC name is tert-butyl N-[(1S)-1-(3-chlorophenyl)-2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methylamino]-2-oxoethyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(1S)-1-(3-chlorophenyl)-2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methylamino]-2-oxoethyl]carbamate
• PubChem CID: 170177193
• Molecular Formula: C27H29ClN4O6
• Molecular Weight: 541.00 g/mol
• Exact Mass: 540.18
• IUPAC Name: tert-butyl N-[(1S)-1-(3-chlorophenyl)-2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methylamino]-2-oxoethyl]carbamate
• SMILES: CC(C)(C)OC(=O)N[C@H](C(=O)NCc1ccc2c(c1)CN(C1CCC(=O)NC1=O)C2=O)c1cccc(Cl)c1
• InChI: InChI=1S/C27H29ClN4O6/c1-27(2,3)38-26(37)31-22(16-5-4-6-18(28)12-16)24(35)29-13-15-7-8-19-17(11-15)14-32(25(19)36)20-9-10-21(33)30-23(20)34/h4-8,11-12,20,22H,9-10,13-14H2,1-3H3,(H,29,35)(H,31,37)(H,30,33,34)/t20?,22-/m0/s1
• InChIKey: ZVBSRDFSVVAUAT-IAXKEJLGSA-N
• XLogP: 2.98
• TPSA: 133.91 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.00
LogP ≤ 5	2.98
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S)-1-(3-chlorophenyl)-2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methylamino]-2-oxoethyl]carbamate?

The IUPAC name of tert-butyl N-[(1S)-1-(3-chlorophenyl)-2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methylamino]-2-oxoethyl]carbamate (CID 170177193) is tert-butyl N-[(1S)-1-(3-chlorophenyl)-2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methylamino]-2-oxoethyl]carbamate.

What is the SMILES notation for tert-butyl N-[(1S)-1-(3-chlorophenyl)-2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methylamino]-2-oxoethyl]carbamate?

The canonical SMILES for tert-butyl N-[(1S)-1-(3-chlorophenyl)-2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methylamino]-2-oxoethyl]carbamate is CC(C)(C)OC(=O)N[C@H](C(=O)NCc1ccc2c(c1)CN(C1CCC(=O)NC1=O)C2=O)c1cccc(Cl)c1.

What is the InChIKey of tert-butyl N-[(1S)-1-(3-chlorophenyl)-2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methylamino]-2-oxoethyl]carbamate?

The InChIKey is ZVBSRDFSVVAUAT-IAXKEJLGSA-N. The full InChI is InChI=1S/C27H29ClN4O6/c1-27(2,3)38-26(37)31-22(16-5-4-6-18(28)12-16)24(35)29-13-15-7-8-19-17(11-15)14-32(25(19)36)20-9-10-21(33)30-23(20)34/h4-8,11-12,20,22H,9-10,13-14H2,1-3H3,(H,29,35)(H,31,37)(H,30,33,34)/t20?,22-/m0/s1.

What are the key properties of tert-butyl N-[(1S)-1-(3-chlorophenyl)-2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methylamino]-2-oxoethyl]carbamate?

tert-butyl N-[(1S)-1-(3-chlorophenyl)-2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methylamino]-2-oxoethyl]carbamate has a molecular weight of 541.00 g/mol, XLogP of 2.98, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(1S)-1-(3-chlorophenyl)-2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methylamino]-2-oxoethyl]carbamate is sourced from PubChem (CID 170177193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).