benzyl 2-[[2-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate

C29H48N4O7 — CID 175039101

About benzyl 2-[[2-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate

benzyl 2-[[2-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate (PubChem CID 175039101) has the molecular formula C29H48N4O7 and a molecular weight of 564.72 g/mol. Its IUPAC name is benzyl 2-[[2-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate.

Molecular Properties

• Compound Name: benzyl 2-[[2-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
• PubChem CID: 175039101
• Molecular Formula: C29H48N4O7
• Molecular Weight: 564.72 g/mol
• Exact Mass: 564.35
• IUPAC Name: benzyl 2-[[2-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
• SMILES: CC(C)(C)OC(=O)NCCCCC(N)C(=O)NC(CCCCNC(=O)OC(C)(C)C)C(=O)OCc1ccccc1
• InChI: InChI=1S/C29H48N4O7/c1-28(2,3)39-26(36)31-18-12-10-16-22(30)24(34)33-23(25(35)38-20-21-14-8-7-9-15-21)17-11-13-19-32-27(37)40-29(4,5)6/h7-9,14-15,22-23H,10-13,16-20,30H2,1-6H3,(H,31,36)(H,32,37)(H,33,34)
• InChIKey: KWUGOXAQMRUEQY-UHFFFAOYSA-N
• XLogP: 3.93
• TPSA: 158.08 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	564.72
LogP ≤ 5	3.93
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

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 benzyl 2-[[2-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate?

The IUPAC name of benzyl 2-[[2-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate (CID 175039101) is benzyl 2-[[2-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate.

What is the SMILES notation for benzyl 2-[[2-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate?

The canonical SMILES for benzyl 2-[[2-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate is CC(C)(C)OC(=O)NCCCCC(N)C(=O)NC(CCCCNC(=O)OC(C)(C)C)C(=O)OCc1ccccc1.

What is the InChIKey of benzyl 2-[[2-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate?

The InChIKey is KWUGOXAQMRUEQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H48N4O7/c1-28(2,3)39-26(36)31-18-12-10-16-22(30)24(34)33-23(25(35)38-20-21-14-8-7-9-15-21)17-11-13-19-32-27(37)40-29(4,5)6/h7-9,14-15,22-23H,10-13,16-20,30H2,1-6H3,(H,31,36)(H,32,37)(H,33,34).

What are the key properties of benzyl 2-[[2-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate?

benzyl 2-[[2-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate has a molecular weight of 564.72 g/mol, XLogP of 3.93, 15 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 2-[[2-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate is sourced from PubChem (CID 175039101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).