tert-butyl 3-cyclopentyl-2-[2-(1,3-dioxobenzo[f]isoindol-2-yl)ethyl]-4-[[3-(4-methoxyphenyl)-1-(methylamino)-1-oxopropan-2-yl]amino]-4-oxobutanoate

C38H45N3O7 — CID 70083845

About tert-butyl 3-cyclopentyl-2-[2-(1,3-dioxobenzo[f]isoindol-2-yl)ethyl]-4-[[3-(4-methoxyphenyl)-1-(methylamino)-1-oxopropan-2-yl]amino]-4-oxobutanoate

tert-butyl 3-cyclopentyl-2-[2-(1,3-dioxobenzo[f]isoindol-2-yl)ethyl]-4-[[3-(4-methoxyphenyl)-1-(methylamino)-1-oxopropan-2-yl]amino]-4-oxobutanoate (PubChem CID 70083845) has the molecular formula C38H45N3O7 and a molecular weight of 655.79 g/mol. Its IUPAC name is tert-butyl 3-cyclopentyl-2-[2-(1,3-dioxobenzo[f]isoindol-2-yl)ethyl]-4-[[3-(4-methoxyphenyl)-1-(methylamino)-1-oxopropan-2-yl]amino]-4-oxobutanoate.

Molecular Properties

• Compound Name: tert-butyl 3-cyclopentyl-2-[2-(1,3-dioxobenzo[f]isoindol-2-yl)ethyl]-4-[[3-(4-methoxyphenyl)-1-(methylamino)-1-oxopropan-2-yl]amino]-4-oxobutanoate
• PubChem CID: 70083845
• Molecular Formula: C38H45N3O7
• Molecular Weight: 655.79 g/mol
• Exact Mass: 655.33
• IUPAC Name: tert-butyl 3-cyclopentyl-2-[2-(1,3-dioxobenzo[f]isoindol-2-yl)ethyl]-4-[[3-(4-methoxyphenyl)-1-(methylamino)-1-oxopropan-2-yl]amino]-4-oxobutanoate
• SMILES: CNC(=O)C(Cc1ccc(OC)cc1)NC(=O)C(C1CCCC1)C(CCN1C(=O)c2cc3ccccc3cc2C1=O)C(=O)OC(C)(C)C
• InChI: InChI=1S/C38H45N3O7/c1-38(2,3)48-37(46)28(18-19-41-35(44)29-21-25-12-8-9-13-26(25)22-30(29)36(41)45)32(24-10-6-7-11-24)34(43)40-31(33(42)39-4)20-23-14-16-27(47-5)17-15-23/h8-9,12-17,21-22,24,28,31-32H,6-7,10-11,18-20H2,1-5H3,(H,39,42)(H,40,43)
• InChIKey: LSFZRHUUGJDDCF-UHFFFAOYSA-N
• XLogP: 5.07
• TPSA: 131.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	655.79
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-cyclopentyl-2-[2-(1,3-dioxobenzo[f]isoindol-2-yl)ethyl]-4-[[3-(4-methoxyphenyl)-1-(methylamino)-1-oxopropan-2-yl]amino]-4-oxobutanoate?

The IUPAC name of tert-butyl 3-cyclopentyl-2-[2-(1,3-dioxobenzo[f]isoindol-2-yl)ethyl]-4-[[3-(4-methoxyphenyl)-1-(methylamino)-1-oxopropan-2-yl]amino]-4-oxobutanoate (CID 70083845) is tert-butyl 3-cyclopentyl-2-[2-(1,3-dioxobenzo[f]isoindol-2-yl)ethyl]-4-[[3-(4-methoxyphenyl)-1-(methylamino)-1-oxopropan-2-yl]amino]-4-oxobutanoate.

What is the SMILES notation for tert-butyl 3-cyclopentyl-2-[2-(1,3-dioxobenzo[f]isoindol-2-yl)ethyl]-4-[[3-(4-methoxyphenyl)-1-(methylamino)-1-oxopropan-2-yl]amino]-4-oxobutanoate?

The canonical SMILES for tert-butyl 3-cyclopentyl-2-[2-(1,3-dioxobenzo[f]isoindol-2-yl)ethyl]-4-[[3-(4-methoxyphenyl)-1-(methylamino)-1-oxopropan-2-yl]amino]-4-oxobutanoate is CNC(=O)C(Cc1ccc(OC)cc1)NC(=O)C(C1CCCC1)C(CCN1C(=O)c2cc3ccccc3cc2C1=O)C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl 3-cyclopentyl-2-[2-(1,3-dioxobenzo[f]isoindol-2-yl)ethyl]-4-[[3-(4-methoxyphenyl)-1-(methylamino)-1-oxopropan-2-yl]amino]-4-oxobutanoate?

The InChIKey is LSFZRHUUGJDDCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H45N3O7/c1-38(2,3)48-37(46)28(18-19-41-35(44)29-21-25-12-8-9-13-26(25)22-30(29)36(41)45)32(24-10-6-7-11-24)34(43)40-31(33(42)39-4)20-23-14-16-27(47-5)17-15-23/h8-9,12-17,21-22,24,28,31-32H,6-7,10-11,18-20H2,1-5H3,(H,39,42)(H,40,43).

What are the key properties of tert-butyl 3-cyclopentyl-2-[2-(1,3-dioxobenzo[f]isoindol-2-yl)ethyl]-4-[[3-(4-methoxyphenyl)-1-(methylamino)-1-oxopropan-2-yl]amino]-4-oxobutanoate?

tert-butyl 3-cyclopentyl-2-[2-(1,3-dioxobenzo[f]isoindol-2-yl)ethyl]-4-[[3-(4-methoxyphenyl)-1-(methylamino)-1-oxopropan-2-yl]amino]-4-oxobutanoate has a molecular weight of 655.79 g/mol, XLogP of 5.07, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-cyclopentyl-2-[2-(1,3-dioxobenzo[f]isoindol-2-yl)ethyl]-4-[[3-(4-methoxyphenyl)-1-(methylamino)-1-oxopropan-2-yl]amino]-4-oxobutanoate is sourced from PubChem (CID 70083845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).