dibutyl 2-[[2-[[2-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-5-butoxy-5-oxopentanoyl]amino]pentanedioate

C33H60N4O10 — CID 167423905

About dibutyl 2-[[2-[[2-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-5-butoxy-5-oxopentanoyl]amino]pentanedioate

dibutyl 2-[[2-[[2-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-5-butoxy-5-oxopentanoyl]amino]pentanedioate (PubChem CID 167423905) has the molecular formula C33H60N4O10 and a molecular weight of 672.86 g/mol. Its IUPAC name is dibutyl 2-[[2-[[2-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-5-butoxy-5-oxopentanoyl]amino]pentanedioate.

Molecular Properties

• Compound Name: dibutyl 2-[[2-[[2-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-5-butoxy-5-oxopentanoyl]amino]pentanedioate
• PubChem CID: 167423905
• Molecular Formula: C33H60N4O10
• Molecular Weight: 672.86 g/mol
• Exact Mass: 672.43
• IUPAC Name: dibutyl 2-[[2-[[2-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-5-butoxy-5-oxopentanoyl]amino]pentanedioate
• SMILES: CCCCOC(=O)CCC(NC(=O)C(N)CCCCNC(=O)OC(C)(C)C)C(=O)NC(CCC(=O)OCCCC)C(=O)OCCCC
• InChI: InChI=1S/C33H60N4O10/c1-7-10-21-44-27(38)18-16-25(36-29(40)24(34)15-13-14-20-35-32(43)47-33(4,5)6)30(41)37-26(31(42)46-23-12-9-3)17-19-28(39)45-22-11-8-2/h24-26H,7-23,34H2,1-6H3,(H,35,43)(H,36,40)(H,37,41)
• InChIKey: HSQFJFFPSHQILX-UHFFFAOYSA-N
• XLogP: 3.57
• TPSA: 201.45 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 25
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	672.86
LogP ≤ 5	3.57
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

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 dibutyl 2-[[2-[[2-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-5-butoxy-5-oxopentanoyl]amino]pentanedioate?

The IUPAC name of dibutyl 2-[[2-[[2-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-5-butoxy-5-oxopentanoyl]amino]pentanedioate (CID 167423905) is dibutyl 2-[[2-[[2-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-5-butoxy-5-oxopentanoyl]amino]pentanedioate.

What is the SMILES notation for dibutyl 2-[[2-[[2-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-5-butoxy-5-oxopentanoyl]amino]pentanedioate?

The canonical SMILES for dibutyl 2-[[2-[[2-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-5-butoxy-5-oxopentanoyl]amino]pentanedioate is CCCCOC(=O)CCC(NC(=O)C(N)CCCCNC(=O)OC(C)(C)C)C(=O)NC(CCC(=O)OCCCC)C(=O)OCCCC.

What is the InChIKey of dibutyl 2-[[2-[[2-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-5-butoxy-5-oxopentanoyl]amino]pentanedioate?

The InChIKey is HSQFJFFPSHQILX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H60N4O10/c1-7-10-21-44-27(38)18-16-25(36-29(40)24(34)15-13-14-20-35-32(43)47-33(4,5)6)30(41)37-26(31(42)46-23-12-9-3)17-19-28(39)45-22-11-8-2/h24-26H,7-23,34H2,1-6H3,(H,35,43)(H,36,40)(H,37,41).

What are the key properties of dibutyl 2-[[2-[[2-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-5-butoxy-5-oxopentanoyl]amino]pentanedioate?

dibutyl 2-[[2-[[2-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-5-butoxy-5-oxopentanoyl]amino]pentanedioate has a molecular weight of 672.86 g/mol, XLogP of 3.57, 25 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for dibutyl 2-[[2-[[2-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-5-butoxy-5-oxopentanoyl]amino]pentanedioate is sourced from PubChem (CID 167423905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).