tert-butyl N-[3-[4-[[[2-(2-methylpropyl)-1,3-dioxoisoindole-5-carbonyl]amino]methyl]piperidin-1-yl]-3-oxopropyl]carbamate

C27H38N4O6 — CID 108919268

About tert-butyl N-[3-[4-[[[2-(2-methylpropyl)-1,3-dioxoisoindole-5-carbonyl]amino]methyl]piperidin-1-yl]-3-oxopropyl]carbamate

tert-butyl N-[3-[4-[[[2-(2-methylpropyl)-1,3-dioxoisoindole-5-carbonyl]amino]methyl]piperidin-1-yl]-3-oxopropyl]carbamate (PubChem CID 108919268) has the molecular formula C27H38N4O6 and a molecular weight of 514.62 g/mol. Its IUPAC name is tert-butyl N-[3-[4-[[[2-(2-methylpropyl)-1,3-dioxoisoindole-5-carbonyl]amino]methyl]piperidin-1-yl]-3-oxopropyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[3-[4-[[[2-(2-methylpropyl)-1,3-dioxoisoindole-5-carbonyl]amino]methyl]piperidin-1-yl]-3-oxopropyl]carbamate
• PubChem CID: 108919268
• Molecular Formula: C27H38N4O6
• Molecular Weight: 514.62 g/mol
• Exact Mass: 514.28
• IUPAC Name: tert-butyl N-[3-[4-[[[2-(2-methylpropyl)-1,3-dioxoisoindole-5-carbonyl]amino]methyl]piperidin-1-yl]-3-oxopropyl]carbamate
• SMILES: CC(C)CN1C(=O)c2ccc(C(=O)NCC3CCN(C(=O)CCNC(=O)OC(C)(C)C)CC3)cc2C1=O
• InChI: InChI=1S/C27H38N4O6/c1-17(2)16-31-24(34)20-7-6-19(14-21(20)25(31)35)23(33)29-15-18-9-12-30(13-10-18)22(32)8-11-28-26(36)37-27(3,4)5/h6-7,14,17-18H,8-13,15-16H2,1-5H3,(H,28,36)(H,29,33)
• InChIKey: BATMVYZFGJRZQT-UHFFFAOYSA-N
• XLogP: 2.82
• TPSA: 125.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.62
LogP ≤ 5	2.82
H-Bond Donors ≤ 5	2
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-[3-[4-[[[2-(2-methylpropyl)-1,3-dioxoisoindole-5-carbonyl]amino]methyl]piperidin-1-yl]-3-oxopropyl]carbamate?

The IUPAC name of tert-butyl N-[3-[4-[[[2-(2-methylpropyl)-1,3-dioxoisoindole-5-carbonyl]amino]methyl]piperidin-1-yl]-3-oxopropyl]carbamate (CID 108919268) is tert-butyl N-[3-[4-[[[2-(2-methylpropyl)-1,3-dioxoisoindole-5-carbonyl]amino]methyl]piperidin-1-yl]-3-oxopropyl]carbamate.

What is the SMILES notation for tert-butyl N-[3-[4-[[[2-(2-methylpropyl)-1,3-dioxoisoindole-5-carbonyl]amino]methyl]piperidin-1-yl]-3-oxopropyl]carbamate?

The canonical SMILES for tert-butyl N-[3-[4-[[[2-(2-methylpropyl)-1,3-dioxoisoindole-5-carbonyl]amino]methyl]piperidin-1-yl]-3-oxopropyl]carbamate is CC(C)CN1C(=O)c2ccc(C(=O)NCC3CCN(C(=O)CCNC(=O)OC(C)(C)C)CC3)cc2C1=O.

What is the InChIKey of tert-butyl N-[3-[4-[[[2-(2-methylpropyl)-1,3-dioxoisoindole-5-carbonyl]amino]methyl]piperidin-1-yl]-3-oxopropyl]carbamate?

The InChIKey is BATMVYZFGJRZQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38N4O6/c1-17(2)16-31-24(34)20-7-6-19(14-21(20)25(31)35)23(33)29-15-18-9-12-30(13-10-18)22(32)8-11-28-26(36)37-27(3,4)5/h6-7,14,17-18H,8-13,15-16H2,1-5H3,(H,28,36)(H,29,33).

What are the key properties of tert-butyl N-[3-[4-[[[2-(2-methylpropyl)-1,3-dioxoisoindole-5-carbonyl]amino]methyl]piperidin-1-yl]-3-oxopropyl]carbamate?

tert-butyl N-[3-[4-[[[2-(2-methylpropyl)-1,3-dioxoisoindole-5-carbonyl]amino]methyl]piperidin-1-yl]-3-oxopropyl]carbamate has a molecular weight of 514.62 g/mol, XLogP of 2.82, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[3-[4-[[[2-(2-methylpropyl)-1,3-dioxoisoindole-5-carbonyl]amino]methyl]piperidin-1-yl]-3-oxopropyl]carbamate is sourced from PubChem (CID 108919268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).