2,5-bis[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]pentanoic acid

C31H58N4O10 — CID 4712515

About 2,5-bis[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]pentanoic acid

2,5-bis[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]pentanoic acid (PubChem CID 4712515) has the molecular formula C31H58N4O10 and a molecular weight of 646.82 g/mol. Its IUPAC name is 2,5-bis[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]pentanoic acid.

Molecular Properties

• Compound Name: 2,5-bis[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]pentanoic acid
• PubChem CID: 4712515
• Molecular Formula: C31H58N4O10
• Molecular Weight: 646.82 g/mol
• Exact Mass: 646.42
• IUPAC Name: 2,5-bis[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]pentanoic acid
• SMILES: CC(C)(C)OC(=O)NCCCN(CCCC(C(=O)O)N(CCCNC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
• InChI: InChI=1S/C31H58N4O10/c1-28(2,3)42-24(38)32-17-14-20-34(26(40)44-30(7,8)9)19-13-16-22(23(36)37)35(27(41)45-31(10,11)12)21-15-18-33-25(39)43-29(4,5)6/h22H,13-21H2,1-12H3,(H,32,38)(H,33,39)(H,36,37)
• InChIKey: HSPKBBVFWXCYJN-UHFFFAOYSA-N
• XLogP: 5.52
• TPSA: 173.04 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	646.82
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

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 2,5-bis[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]pentanoic acid?

The IUPAC name of 2,5-bis[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]pentanoic acid (CID 4712515) is 2,5-bis[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]pentanoic acid.

What is the SMILES notation for 2,5-bis[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]pentanoic acid?

The canonical SMILES for 2,5-bis[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]pentanoic acid is CC(C)(C)OC(=O)NCCCN(CCCC(C(=O)O)N(CCCNC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C.

What is the InChIKey of 2,5-bis[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]pentanoic acid?

The InChIKey is HSPKBBVFWXCYJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H58N4O10/c1-28(2,3)42-24(38)32-17-14-20-34(26(40)44-30(7,8)9)19-13-16-22(23(36)37)35(27(41)45-31(10,11)12)21-15-18-33-25(39)43-29(4,5)6/h22H,13-21H2,1-12H3,(H,32,38)(H,33,39)(H,36,37).

What are the key properties of 2,5-bis[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]pentanoic acid?

2,5-bis[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]pentanoic acid has a molecular weight of 646.82 g/mol, XLogP of 5.52, 14 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2,5-bis[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]pentanoic acid is sourced from PubChem (CID 4712515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).