ethyl 3-[6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexylamino]-2,2-bis(hydroxymethyl)-3-oxopropanoate

C24H44N4O9 — CID 10530298

About ethyl 3-[6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexylamino]-2,2-bis(hydroxymethyl)-3-oxopropanoate

ethyl 3-[6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexylamino]-2,2-bis(hydroxymethyl)-3-oxopropanoate (PubChem CID 10530298) has the molecular formula C24H44N4O9 and a molecular weight of 532.64 g/mol. Its IUPAC name is ethyl 3-[6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexylamino]-2,2-bis(hydroxymethyl)-3-oxopropanoate.

Molecular Properties

• Compound Name: ethyl 3-[6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexylamino]-2,2-bis(hydroxymethyl)-3-oxopropanoate
• PubChem CID: 10530298
• Molecular Formula: C24H44N4O9
• Molecular Weight: 532.64 g/mol
• Exact Mass: 532.31
• IUPAC Name: ethyl 3-[6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexylamino]-2,2-bis(hydroxymethyl)-3-oxopropanoate
• SMILES: CCOC(=O)C(CO)(CO)C(=O)NCCCCCCN=C(NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C24H44N4O9/c1-8-35-18(32)24(15-29,16-30)17(31)25-13-11-9-10-12-14-26-19(27-20(33)36-22(2,3)4)28-21(34)37-23(5,6)7/h29-30H,8-16H2,1-7H3,(H,25,31)(H2,26,27,28,33,34)
• InChIKey: UMRHQABZAQYTGC-UHFFFAOYSA-N
• XLogP: 1.60
• TPSA: 184.88 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.64
LogP ≤ 5	1.60
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexylamino]-2,2-bis(hydroxymethyl)-3-oxopropanoate?

The IUPAC name of ethyl 3-[6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexylamino]-2,2-bis(hydroxymethyl)-3-oxopropanoate (CID 10530298) is ethyl 3-[6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexylamino]-2,2-bis(hydroxymethyl)-3-oxopropanoate.

What is the SMILES notation for ethyl 3-[6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexylamino]-2,2-bis(hydroxymethyl)-3-oxopropanoate?

The canonical SMILES for ethyl 3-[6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexylamino]-2,2-bis(hydroxymethyl)-3-oxopropanoate is CCOC(=O)C(CO)(CO)C(=O)NCCCCCCN=C(NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C.

What is the InChIKey of ethyl 3-[6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexylamino]-2,2-bis(hydroxymethyl)-3-oxopropanoate?

The InChIKey is UMRHQABZAQYTGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H44N4O9/c1-8-35-18(32)24(15-29,16-30)17(31)25-13-11-9-10-12-14-26-19(27-20(33)36-22(2,3)4)28-21(34)37-23(5,6)7/h29-30H,8-16H2,1-7H3,(H,25,31)(H2,26,27,28,33,34).

What are the key properties of ethyl 3-[6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexylamino]-2,2-bis(hydroxymethyl)-3-oxopropanoate?

ethyl 3-[6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexylamino]-2,2-bis(hydroxymethyl)-3-oxopropanoate has a molecular weight of 532.64 g/mol, XLogP of 1.60, 12 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexylamino]-2,2-bis(hydroxymethyl)-3-oxopropanoate is sourced from PubChem (CID 10530298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).