tert-butyl (2R)-4-(1,3-dioxobenzo[f]isoindol-2-yl)-2-[[(2S)-1-[[4-(methanesulfonamido)phenyl]methylamino]-4-methyl-1-oxopentan-2-yl]amino]butanoate

C34H42N4O7S — CID 18653554

About tert-butyl (2R)-4-(1,3-dioxobenzo[f]isoindol-2-yl)-2-[[(2S)-1-[[4-(methanesulfonamido)phenyl]methylamino]-4-methyl-1-oxopentan-2-yl]amino]butanoate

tert-butyl (2R)-4-(1,3-dioxobenzo[f]isoindol-2-yl)-2-[[(2S)-1-[[4-(methanesulfonamido)phenyl]methylamino]-4-methyl-1-oxopentan-2-yl]amino]butanoate (PubChem CID 18653554) has the molecular formula C34H42N4O7S and a molecular weight of 650.80 g/mol. Its IUPAC name is tert-butyl (2R)-4-(1,3-dioxobenzo[f]isoindol-2-yl)-2-[[(2S)-1-[[4-(methanesulfonamido)phenyl]methylamino]-4-methyl-1-oxopentan-2-yl]amino]butanoate.

Molecular Properties

• Compound Name: tert-butyl (2R)-4-(1,3-dioxobenzo[f]isoindol-2-yl)-2-[[(2S)-1-[[4-(methanesulfonamido)phenyl]methylamino]-4-methyl-1-oxopentan-2-yl]amino]butanoate
• PubChem CID: 18653554
• Molecular Formula: C34H42N4O7S
• Molecular Weight: 650.80 g/mol
• Exact Mass: 650.28
• IUPAC Name: tert-butyl (2R)-4-(1,3-dioxobenzo[f]isoindol-2-yl)-2-[[(2S)-1-[[4-(methanesulfonamido)phenyl]methylamino]-4-methyl-1-oxopentan-2-yl]amino]butanoate
• SMILES: CC(C)C[C@H](N[C@H](CCN1C(=O)c2cc3ccccc3cc2C1=O)C(=O)OC(C)(C)C)C(=O)NCc1ccc(NS(C)(=O)=O)cc1
• InChI: InChI=1S/C34H42N4O7S/c1-21(2)17-29(30(39)35-20-22-11-13-25(14-12-22)37-46(6,43)44)36-28(33(42)45-34(3,4)5)15-16-38-31(40)26-18-23-9-7-8-10-24(23)19-27(26)32(38)41/h7-14,18-19,21,28-29,36-37H,15-17,20H2,1-6H3,(H,35,39)/t28-,29+/m1/s1
• InChIKey: GKXYPKSVRRTAIL-WDYNHAJCSA-N
• XLogP: 4.23
• TPSA: 150.98 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	650.80
LogP ≤ 5	4.23
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-4-(1,3-dioxobenzo[f]isoindol-2-yl)-2-[[(2S)-1-[[4-(methanesulfonamido)phenyl]methylamino]-4-methyl-1-oxopentan-2-yl]amino]butanoate?

The IUPAC name of tert-butyl (2R)-4-(1,3-dioxobenzo[f]isoindol-2-yl)-2-[[(2S)-1-[[4-(methanesulfonamido)phenyl]methylamino]-4-methyl-1-oxopentan-2-yl]amino]butanoate (CID 18653554) is tert-butyl (2R)-4-(1,3-dioxobenzo[f]isoindol-2-yl)-2-[[(2S)-1-[[4-(methanesulfonamido)phenyl]methylamino]-4-methyl-1-oxopentan-2-yl]amino]butanoate.

What is the SMILES notation for tert-butyl (2R)-4-(1,3-dioxobenzo[f]isoindol-2-yl)-2-[[(2S)-1-[[4-(methanesulfonamido)phenyl]methylamino]-4-methyl-1-oxopentan-2-yl]amino]butanoate?

The canonical SMILES for tert-butyl (2R)-4-(1,3-dioxobenzo[f]isoindol-2-yl)-2-[[(2S)-1-[[4-(methanesulfonamido)phenyl]methylamino]-4-methyl-1-oxopentan-2-yl]amino]butanoate is CC(C)C[C@H](N[C@H](CCN1C(=O)c2cc3ccccc3cc2C1=O)C(=O)OC(C)(C)C)C(=O)NCc1ccc(NS(C)(=O)=O)cc1.

What is the InChIKey of tert-butyl (2R)-4-(1,3-dioxobenzo[f]isoindol-2-yl)-2-[[(2S)-1-[[4-(methanesulfonamido)phenyl]methylamino]-4-methyl-1-oxopentan-2-yl]amino]butanoate?

The InChIKey is GKXYPKSVRRTAIL-WDYNHAJCSA-N. The full InChI is InChI=1S/C34H42N4O7S/c1-21(2)17-29(30(39)35-20-22-11-13-25(14-12-22)37-46(6,43)44)36-28(33(42)45-34(3,4)5)15-16-38-31(40)26-18-23-9-7-8-10-24(23)19-27(26)32(38)41/h7-14,18-19,21,28-29,36-37H,15-17,20H2,1-6H3,(H,35,39)/t28-,29+/m1/s1.

What are the key properties of tert-butyl (2R)-4-(1,3-dioxobenzo[f]isoindol-2-yl)-2-[[(2S)-1-[[4-(methanesulfonamido)phenyl]methylamino]-4-methyl-1-oxopentan-2-yl]amino]butanoate?

tert-butyl (2R)-4-(1,3-dioxobenzo[f]isoindol-2-yl)-2-[[(2S)-1-[[4-(methanesulfonamido)phenyl]methylamino]-4-methyl-1-oxopentan-2-yl]amino]butanoate has a molecular weight of 650.80 g/mol, XLogP of 4.23, 13 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2R)-4-(1,3-dioxobenzo[f]isoindol-2-yl)-2-[[(2S)-1-[[4-(methanesulfonamido)phenyl]methylamino]-4-methyl-1-oxopentan-2-yl]amino]butanoate is sourced from PubChem (CID 18653554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).