[8-hydroxy-10-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[(2-methylpropan-2-yl)oxycarbonyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]methyl]decyl] hydrogen carbonate

C29H55N3O10 — CID 140531612

About [8-hydroxy-10-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[(2-methylpropan-2-yl)oxycarbonyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]methyl]decyl] hydrogen carbonate

[8-hydroxy-10-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[(2-methylpropan-2-yl)oxycarbonyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]methyl]decyl] hydrogen carbonate (PubChem CID 140531612) has the molecular formula C29H55N3O10 and a molecular weight of 605.77 g/mol. Its IUPAC name is [8-hydroxy-10-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[(2-methylpropan-2-yl)oxycarbonyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]methyl]decyl] hydrogen carbonate.

Molecular Properties

• Compound Name: [8-hydroxy-10-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[(2-methylpropan-2-yl)oxycarbonyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]methyl]decyl] hydrogen carbonate
• PubChem CID: 140531612
• Molecular Formula: C29H55N3O10
• Molecular Weight: 605.77 g/mol
• Exact Mass: 605.39
• IUPAC Name: [8-hydroxy-10-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[(2-methylpropan-2-yl)oxycarbonyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]methyl]decyl] hydrogen carbonate
• SMILES: CC(C)(C)OC(=O)NCCC(O)CCCCCC(COC(=O)O)CN(CCNC(=O)OC(C)(C)C)C(=O)OC(C)(C)C
• InChI: InChI=1S/C29H55N3O10/c1-27(2,3)40-23(34)30-16-15-22(33)14-12-10-11-13-21(20-39-26(37)38)19-32(25(36)42-29(7,8)9)18-17-31-24(35)41-28(4,5)6/h21-22,33H,10-20H2,1-9H3,(H,30,34)(H,31,35)(H,37,38)
• InChIKey: XCVXJYQHKGJEPV-UHFFFAOYSA-N
• XLogP: 5.29
• TPSA: 172.96 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	605.77
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	4
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 [8-hydroxy-10-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[(2-methylpropan-2-yl)oxycarbonyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]methyl]decyl] hydrogen carbonate?

The IUPAC name of [8-hydroxy-10-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[(2-methylpropan-2-yl)oxycarbonyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]methyl]decyl] hydrogen carbonate (CID 140531612) is [8-hydroxy-10-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[(2-methylpropan-2-yl)oxycarbonyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]methyl]decyl] hydrogen carbonate.

What is the SMILES notation for [8-hydroxy-10-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[(2-methylpropan-2-yl)oxycarbonyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]methyl]decyl] hydrogen carbonate?

The canonical SMILES for [8-hydroxy-10-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[(2-methylpropan-2-yl)oxycarbonyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]methyl]decyl] hydrogen carbonate is CC(C)(C)OC(=O)NCCC(O)CCCCCC(COC(=O)O)CN(CCNC(=O)OC(C)(C)C)C(=O)OC(C)(C)C.

What is the InChIKey of [8-hydroxy-10-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[(2-methylpropan-2-yl)oxycarbonyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]methyl]decyl] hydrogen carbonate?

The InChIKey is XCVXJYQHKGJEPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H55N3O10/c1-27(2,3)40-23(34)30-16-15-22(33)14-12-10-11-13-21(20-39-26(37)38)19-32(25(36)42-29(7,8)9)18-17-31-24(35)41-28(4,5)6/h21-22,33H,10-20H2,1-9H3,(H,30,34)(H,31,35)(H,37,38).

What are the key properties of [8-hydroxy-10-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[(2-methylpropan-2-yl)oxycarbonyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]methyl]decyl] hydrogen carbonate?

[8-hydroxy-10-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[(2-methylpropan-2-yl)oxycarbonyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]methyl]decyl] hydrogen carbonate has a molecular weight of 605.77 g/mol, XLogP of 5.29, 16 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [8-hydroxy-10-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[(2-methylpropan-2-yl)oxycarbonyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]methyl]decyl] hydrogen carbonate is sourced from PubChem (CID 140531612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).