ditert-butyl (2S)-2-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-7-(11-piperazin-1-ylundecanoylamino)heptan-2-yl]carbamoylamino]pentanedioate

C40H75N5O8 — CID 138627604

About ditert-butyl (2S)-2-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-7-(11-piperazin-1-ylundecanoylamino)heptan-2-yl]carbamoylamino]pentanedioate

ditert-butyl (2S)-2-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-7-(11-piperazin-1-ylundecanoylamino)heptan-2-yl]carbamoylamino]pentanedioate (PubChem CID 138627604) has the molecular formula C40H75N5O8 and a molecular weight of 754.07 g/mol. Its IUPAC name is ditert-butyl (2S)-2-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-7-(11-piperazin-1-ylundecanoylamino)heptan-2-yl]carbamoylamino]pentanedioate.

Molecular Properties

• Compound Name: ditert-butyl (2S)-2-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-7-(11-piperazin-1-ylundecanoylamino)heptan-2-yl]carbamoylamino]pentanedioate
• PubChem CID: 138627604
• Molecular Formula: C40H75N5O8
• Molecular Weight: 754.07 g/mol
• Exact Mass: 753.56
• IUPAC Name: ditert-butyl (2S)-2-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-7-(11-piperazin-1-ylundecanoylamino)heptan-2-yl]carbamoylamino]pentanedioate
• SMILES: CC(C)(C)OC(=O)CC[C@H](NC(=O)N[C@@H](CCCCCNC(=O)CCCCCCCCCCN1CCNCC1)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
• InChI: InChI=1S/C40H75N5O8/c1-38(2,3)51-34(47)24-23-32(36(49)53-40(7,8)9)44-37(50)43-31(35(48)52-39(4,5)6)21-17-16-19-25-42-33(46)22-18-14-12-10-11-13-15-20-28-45-29-26-41-27-30-45/h31-32,41H,10-30H2,1-9H3,(H,42,46)(H2,43,44,50)/t31-,32-/m0/s1
• InChIKey: NZZSTWNMUHWUNJ-ACHIHNKUSA-N
• XLogP: 5.92
• TPSA: 164.40 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 24
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	754.07
LogP ≤ 5	5.92
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ditert-butyl (2S)-2-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-7-(11-piperazin-1-ylundecanoylamino)heptan-2-yl]carbamoylamino]pentanedioate?

The IUPAC name of ditert-butyl (2S)-2-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-7-(11-piperazin-1-ylundecanoylamino)heptan-2-yl]carbamoylamino]pentanedioate (CID 138627604) is ditert-butyl (2S)-2-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-7-(11-piperazin-1-ylundecanoylamino)heptan-2-yl]carbamoylamino]pentanedioate.

What is the SMILES notation for ditert-butyl (2S)-2-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-7-(11-piperazin-1-ylundecanoylamino)heptan-2-yl]carbamoylamino]pentanedioate?

The canonical SMILES for ditert-butyl (2S)-2-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-7-(11-piperazin-1-ylundecanoylamino)heptan-2-yl]carbamoylamino]pentanedioate is CC(C)(C)OC(=O)CC[C@H](NC(=O)N[C@@H](CCCCCNC(=O)CCCCCCCCCCN1CCNCC1)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C.

What is the InChIKey of ditert-butyl (2S)-2-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-7-(11-piperazin-1-ylundecanoylamino)heptan-2-yl]carbamoylamino]pentanedioate?

The InChIKey is NZZSTWNMUHWUNJ-ACHIHNKUSA-N. The full InChI is InChI=1S/C40H75N5O8/c1-38(2,3)51-34(47)24-23-32(36(49)53-40(7,8)9)44-37(50)43-31(35(48)52-39(4,5)6)21-17-16-19-25-42-33(46)22-18-14-12-10-11-13-15-20-28-45-29-26-41-27-30-45/h31-32,41H,10-30H2,1-9H3,(H,42,46)(H2,43,44,50)/t31-,32-/m0/s1.

What are the key properties of ditert-butyl (2S)-2-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-7-(11-piperazin-1-ylundecanoylamino)heptan-2-yl]carbamoylamino]pentanedioate?

ditert-butyl (2S)-2-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-7-(11-piperazin-1-ylundecanoylamino)heptan-2-yl]carbamoylamino]pentanedioate has a molecular weight of 754.07 g/mol, XLogP of 5.92, 24 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ditert-butyl (2S)-2-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-7-(11-piperazin-1-ylundecanoylamino)heptan-2-yl]carbamoylamino]pentanedioate is sourced from PubChem (CID 138627604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).