tert-butyl (2R)-4-(1,3-dioxoisoindol-2-yl)-2-[[(2S)-1-[[(2S)-3-(1H-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]butanoate

C34H43N5O6 — CID 22847943

About tert-butyl (2R)-4-(1,3-dioxoisoindol-2-yl)-2-[[(2S)-1-[[(2S)-3-(1H-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]butanoate

tert-butyl (2R)-4-(1,3-dioxoisoindol-2-yl)-2-[[(2S)-1-[[(2S)-3-(1H-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]butanoate (PubChem CID 22847943) has the molecular formula C34H43N5O6 and a molecular weight of 617.75 g/mol. Its IUPAC name is tert-butyl (2R)-4-(1,3-dioxoisoindol-2-yl)-2-[[(2S)-1-[[(2S)-3-(1H-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]butanoate.

Molecular Properties

• Compound Name: tert-butyl (2R)-4-(1,3-dioxoisoindol-2-yl)-2-[[(2S)-1-[[(2S)-3-(1H-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]butanoate
• PubChem CID: 22847943
• Molecular Formula: C34H43N5O6
• Molecular Weight: 617.75 g/mol
• Exact Mass: 617.32
• IUPAC Name: tert-butyl (2R)-4-(1,3-dioxoisoindol-2-yl)-2-[[(2S)-1-[[(2S)-3-(1H-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]butanoate
• SMILES: CNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(C)C)N[C@H](CCN1C(=O)c2ccccc2C1=O)C(=O)OC(C)(C)C
• InChI: InChI=1S/C34H43N5O6/c1-20(2)17-27(30(41)38-28(29(40)35-6)18-21-19-36-25-14-10-9-11-22(21)25)37-26(33(44)45-34(3,4)5)15-16-39-31(42)23-12-7-8-13-24(23)32(39)43/h7-14,19-20,26-28,36-37H,15-18H2,1-6H3,(H,35,40)(H,38,41)/t26-,27+,28+/m1/s1
• InChIKey: VWVMEPVWLLUNAO-PKTNWEFCSA-N
• XLogP: 3.34
• TPSA: 149.70 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	617.75
LogP ≤ 5	3.34
H-Bond Donors ≤ 5	4
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-(1,3-dioxoisoindol-2-yl)-2-[[(2S)-1-[[(2S)-3-(1H-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]butanoate?

The IUPAC name of tert-butyl (2R)-4-(1,3-dioxoisoindol-2-yl)-2-[[(2S)-1-[[(2S)-3-(1H-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]butanoate (CID 22847943) is tert-butyl (2R)-4-(1,3-dioxoisoindol-2-yl)-2-[[(2S)-1-[[(2S)-3-(1H-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]butanoate.

What is the SMILES notation for tert-butyl (2R)-4-(1,3-dioxoisoindol-2-yl)-2-[[(2S)-1-[[(2S)-3-(1H-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]butanoate?

The canonical SMILES for tert-butyl (2R)-4-(1,3-dioxoisoindol-2-yl)-2-[[(2S)-1-[[(2S)-3-(1H-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]butanoate is CNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(C)C)N[C@H](CCN1C(=O)c2ccccc2C1=O)C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl (2R)-4-(1,3-dioxoisoindol-2-yl)-2-[[(2S)-1-[[(2S)-3-(1H-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]butanoate?

The InChIKey is VWVMEPVWLLUNAO-PKTNWEFCSA-N. The full InChI is InChI=1S/C34H43N5O6/c1-20(2)17-27(30(41)38-28(29(40)35-6)18-21-19-36-25-14-10-9-11-22(21)25)37-26(33(44)45-34(3,4)5)15-16-39-31(42)23-12-7-8-13-24(23)32(39)43/h7-14,19-20,26-28,36-37H,15-18H2,1-6H3,(H,35,40)(H,38,41)/t26-,27+,28+/m1/s1.

What are the key properties of tert-butyl (2R)-4-(1,3-dioxoisoindol-2-yl)-2-[[(2S)-1-[[(2S)-3-(1H-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]butanoate?

tert-butyl (2R)-4-(1,3-dioxoisoindol-2-yl)-2-[[(2S)-1-[[(2S)-3-(1H-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]butanoate has a molecular weight of 617.75 g/mol, XLogP of 3.34, 13 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2R)-4-(1,3-dioxoisoindol-2-yl)-2-[[(2S)-1-[[(2S)-3-(1H-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]butanoate is sourced from PubChem (CID 22847943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).