tert-butyl (2R)-4-(5,6-dimethyl-1,3-dioxoisoindol-2-yl)-2-[[(2S)-4-methyl-1-[[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]amino]butanoate

C34H46N4O6 — CID 22847948

About tert-butyl (2R)-4-(5,6-dimethyl-1,3-dioxoisoindol-2-yl)-2-[[(2S)-4-methyl-1-[[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]amino]butanoate

tert-butyl (2R)-4-(5,6-dimethyl-1,3-dioxoisoindol-2-yl)-2-[[(2S)-4-methyl-1-[[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]amino]butanoate (PubChem CID 22847948) has the molecular formula C34H46N4O6 and a molecular weight of 606.76 g/mol. Its IUPAC name is tert-butyl (2R)-4-(5,6-dimethyl-1,3-dioxoisoindol-2-yl)-2-[[(2S)-4-methyl-1-[[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]amino]butanoate.

Molecular Properties

• Compound Name: tert-butyl (2R)-4-(5,6-dimethyl-1,3-dioxoisoindol-2-yl)-2-[[(2S)-4-methyl-1-[[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]amino]butanoate
• PubChem CID: 22847948
• Molecular Formula: C34H46N4O6
• Molecular Weight: 606.76 g/mol
• Exact Mass: 606.34
• IUPAC Name: tert-butyl (2R)-4-(5,6-dimethyl-1,3-dioxoisoindol-2-yl)-2-[[(2S)-4-methyl-1-[[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]amino]butanoate
• SMILES: CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)N[C@H](CCN1C(=O)c2cc(C)c(C)cc2C1=O)C(=O)OC(C)(C)C
• InChI: InChI=1S/C34H46N4O6/c1-20(2)16-27(30(40)37-28(29(39)35-8)19-23-12-10-9-11-13-23)36-26(33(43)44-34(5,6)7)14-15-38-31(41)24-17-21(3)22(4)18-25(24)32(38)42/h9-13,17-18,20,26-28,36H,14-16,19H2,1-8H3,(H,35,39)(H,37,40)/t26-,27+,28+/m1/s1
• InChIKey: CKSOOCPARMKJJC-PKTNWEFCSA-N
• XLogP: 3.48
• TPSA: 133.91 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	606.76
LogP ≤ 5	3.48
H-Bond Donors ≤ 5	3
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 (2R)-4-(5,6-dimethyl-1,3-dioxoisoindol-2-yl)-2-[[(2S)-4-methyl-1-[[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]amino]butanoate?

The IUPAC name of tert-butyl (2R)-4-(5,6-dimethyl-1,3-dioxoisoindol-2-yl)-2-[[(2S)-4-methyl-1-[[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]amino]butanoate (CID 22847948) is tert-butyl (2R)-4-(5,6-dimethyl-1,3-dioxoisoindol-2-yl)-2-[[(2S)-4-methyl-1-[[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]amino]butanoate.

What is the SMILES notation for tert-butyl (2R)-4-(5,6-dimethyl-1,3-dioxoisoindol-2-yl)-2-[[(2S)-4-methyl-1-[[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]amino]butanoate?

The canonical SMILES for tert-butyl (2R)-4-(5,6-dimethyl-1,3-dioxoisoindol-2-yl)-2-[[(2S)-4-methyl-1-[[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]amino]butanoate is CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)N[C@H](CCN1C(=O)c2cc(C)c(C)cc2C1=O)C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl (2R)-4-(5,6-dimethyl-1,3-dioxoisoindol-2-yl)-2-[[(2S)-4-methyl-1-[[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]amino]butanoate?

The InChIKey is CKSOOCPARMKJJC-PKTNWEFCSA-N. The full InChI is InChI=1S/C34H46N4O6/c1-20(2)16-27(30(40)37-28(29(39)35-8)19-23-12-10-9-11-13-23)36-26(33(43)44-34(5,6)7)14-15-38-31(41)24-17-21(3)22(4)18-25(24)32(38)42/h9-13,17-18,20,26-28,36H,14-16,19H2,1-8H3,(H,35,39)(H,37,40)/t26-,27+,28+/m1/s1.

What are the key properties of tert-butyl (2R)-4-(5,6-dimethyl-1,3-dioxoisoindol-2-yl)-2-[[(2S)-4-methyl-1-[[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]amino]butanoate?

tert-butyl (2R)-4-(5,6-dimethyl-1,3-dioxoisoindol-2-yl)-2-[[(2S)-4-methyl-1-[[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]amino]butanoate has a molecular weight of 606.76 g/mol, XLogP of 3.48, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2R)-4-(5,6-dimethyl-1,3-dioxoisoindol-2-yl)-2-[[(2S)-4-methyl-1-[[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]amino]butanoate is sourced from PubChem (CID 22847948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).