ditert-butyl (2S)-2-[[[(4S)-4-[[(4S)-4-(6-aminohexanoylamino)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentoxy]-[(2-methylpropan-2-yl)oxy]phosphoryl]amino]pentanedioate

C41H77N4O13P — CID 86297272

About ditert-butyl (2S)-2-[[[(4S)-4-[[(4S)-4-(6-aminohexanoylamino)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentoxy]-[(2-methylpropan-2-yl)oxy]phosphoryl]amino]pentanedioate

ditert-butyl (2S)-2-[[[(4S)-4-[[(4S)-4-(6-aminohexanoylamino)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentoxy]-[(2-methylpropan-2-yl)oxy]phosphoryl]amino]pentanedioate (PubChem CID 86297272) has the molecular formula C41H77N4O13P and a molecular weight of 865.06 g/mol. Its IUPAC name is ditert-butyl (2S)-2-[[[(4S)-4-[[(4S)-4-(6-aminohexanoylamino)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentoxy]-[(2-methylpropan-2-yl)oxy]phosphoryl]amino]pentanedioate.

Molecular Properties

• Compound Name: ditert-butyl (2S)-2-[[[(4S)-4-[[(4S)-4-(6-aminohexanoylamino)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentoxy]-[(2-methylpropan-2-yl)oxy]phosphoryl]amino]pentanedioate
• PubChem CID: 86297272
• Molecular Formula: C41H77N4O13P
• Molecular Weight: 865.06 g/mol
• Exact Mass: 864.52
• IUPAC Name: ditert-butyl (2S)-2-[[[(4S)-4-[[(4S)-4-(6-aminohexanoylamino)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentoxy]-[(2-methylpropan-2-yl)oxy]phosphoryl]amino]pentanedioate
• SMILES: CC(C)(C)OC(=O)CC[C@H](NP(=O)(OCCC[C@H](NC(=O)CC[C@H](NC(=O)CCCCCN)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)OC(C)(C)C)C(=O)OC(C)(C)C
• InChI: InChI=1S/C41H77N4O13P/c1-37(2,3)54-33(48)25-23-30(36(51)57-40(10,11)12)45-59(52,58-41(13,14)15)53-27-19-20-28(34(49)55-38(4,5)6)43-32(47)24-22-29(35(50)56-39(7,8)9)44-31(46)21-17-16-18-26-42/h28-30H,16-27,42H2,1-15H3,(H,43,47)(H,44,46)(H,45,52)/t28-,29-,30-,59?/m0/s1
• InChIKey: HDPCEQFTFZMOGJ-YLDRAEDQSA-N
• XLogP: 6.08
• TPSA: 236.98 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 24
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	865.06
LogP ≤ 5	6.08
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ditert-butyl (2S)-2-[[[(4S)-4-[[(4S)-4-(6-aminohexanoylamino)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentoxy]-[(2-methylpropan-2-yl)oxy]phosphoryl]amino]pentanedioate?

The IUPAC name of ditert-butyl (2S)-2-[[[(4S)-4-[[(4S)-4-(6-aminohexanoylamino)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentoxy]-[(2-methylpropan-2-yl)oxy]phosphoryl]amino]pentanedioate (CID 86297272) is ditert-butyl (2S)-2-[[[(4S)-4-[[(4S)-4-(6-aminohexanoylamino)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentoxy]-[(2-methylpropan-2-yl)oxy]phosphoryl]amino]pentanedioate.

What is the SMILES notation for ditert-butyl (2S)-2-[[[(4S)-4-[[(4S)-4-(6-aminohexanoylamino)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentoxy]-[(2-methylpropan-2-yl)oxy]phosphoryl]amino]pentanedioate?

The canonical SMILES for ditert-butyl (2S)-2-[[[(4S)-4-[[(4S)-4-(6-aminohexanoylamino)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentoxy]-[(2-methylpropan-2-yl)oxy]phosphoryl]amino]pentanedioate is CC(C)(C)OC(=O)CC[C@H](NP(=O)(OCCC[C@H](NC(=O)CC[C@H](NC(=O)CCCCCN)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)OC(C)(C)C)C(=O)OC(C)(C)C.

What is the InChIKey of ditert-butyl (2S)-2-[[[(4S)-4-[[(4S)-4-(6-aminohexanoylamino)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentoxy]-[(2-methylpropan-2-yl)oxy]phosphoryl]amino]pentanedioate?

The InChIKey is HDPCEQFTFZMOGJ-YLDRAEDQSA-N. The full InChI is InChI=1S/C41H77N4O13P/c1-37(2,3)54-33(48)25-23-30(36(51)57-40(10,11)12)45-59(52,58-41(13,14)15)53-27-19-20-28(34(49)55-38(4,5)6)43-32(47)24-22-29(35(50)56-39(7,8)9)44-31(46)21-17-16-18-26-42/h28-30H,16-27,42H2,1-15H3,(H,43,47)(H,44,46)(H,45,52)/t28-,29-,30-,59?/m0/s1.

What are the key properties of ditert-butyl (2S)-2-[[[(4S)-4-[[(4S)-4-(6-aminohexanoylamino)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentoxy]-[(2-methylpropan-2-yl)oxy]phosphoryl]amino]pentanedioate?

ditert-butyl (2S)-2-[[[(4S)-4-[[(4S)-4-(6-aminohexanoylamino)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentoxy]-[(2-methylpropan-2-yl)oxy]phosphoryl]amino]pentanedioate has a molecular weight of 865.06 g/mol, XLogP of 6.08, 24 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for ditert-butyl (2S)-2-[[[(4S)-4-[[(4S)-4-(6-aminohexanoylamino)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentoxy]-[(2-methylpropan-2-yl)oxy]phosphoryl]amino]pentanedioate is sourced from PubChem (CID 86297272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).