3-[2-[3-amino-2,2-bis(aminomethyl)propoxy]-5-[2-(3-aminopropyl)-5-ethyl-4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]phenyl]phenyl]propyl 2-methylprop-2-enoate

C46H67FN4O3 — CID 155300566

About 3-[2-[3-amino-2,2-bis(aminomethyl)propoxy]-5-[2-(3-aminopropyl)-5-ethyl-4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]phenyl]phenyl]propyl 2-methylprop-2-enoate

3-[2-[3-amino-2,2-bis(aminomethyl)propoxy]-5-[2-(3-aminopropyl)-5-ethyl-4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]phenyl]phenyl]propyl 2-methylprop-2-enoate (PubChem CID 155300566) has the molecular formula C46H67FN4O3 and a molecular weight of 743.06 g/mol. Its IUPAC name is 3-[2-[3-amino-2,2-bis(aminomethyl)propoxy]-5-[2-(3-aminopropyl)-5-ethyl-4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]phenyl]phenyl]propyl 2-methylprop-2-enoate.

Molecular Properties

• Compound Name: 3-[2-[3-amino-2,2-bis(aminomethyl)propoxy]-5-[2-(3-aminopropyl)-5-ethyl-4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]phenyl]phenyl]propyl 2-methylprop-2-enoate
• PubChem CID: 155300566
• Molecular Formula: C46H67FN4O3
• Molecular Weight: 743.06 g/mol
• Exact Mass: 742.52
• IUPAC Name: 3-[2-[3-amino-2,2-bis(aminomethyl)propoxy]-5-[2-(3-aminopropyl)-5-ethyl-4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]phenyl]phenyl]propyl 2-methylprop-2-enoate
• SMILES: C=C(C)C(=O)OCCCc1cc(-c2cc(CC)c(-c3ccc(C4CCC(CCCCC)CC4)cc3F)cc2CCCN)ccc1OCC(CN)(CN)CN
• InChI: InChI=1S/C46H67FN4O3/c1-5-7-8-11-33-14-16-35(17-15-33)36-18-20-40(43(47)27-36)42-26-37(12-9-22-48)41(25-34(42)6-2)38-19-21-44(54-31-46(28-49,29-50)30-51)39(24-38)13-10-23-53-45(52)32(3)4/h18-21,24-27,33,35H,3,5-17,22-23,28-31,48-51H2,1-2,4H3
• InChIKey: FQAOLPOCWZXZIC-UHFFFAOYSA-N
• XLogP: 8.76
• TPSA: 139.61 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 22
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	743.06
LogP ≤ 5	8.76
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[2-[3-amino-2,2-bis(aminomethyl)propoxy]-5-[2-(3-aminopropyl)-5-ethyl-4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]phenyl]phenyl]propyl 2-methylprop-2-enoate?

The IUPAC name of 3-[2-[3-amino-2,2-bis(aminomethyl)propoxy]-5-[2-(3-aminopropyl)-5-ethyl-4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]phenyl]phenyl]propyl 2-methylprop-2-enoate (CID 155300566) is 3-[2-[3-amino-2,2-bis(aminomethyl)propoxy]-5-[2-(3-aminopropyl)-5-ethyl-4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]phenyl]phenyl]propyl 2-methylprop-2-enoate.

What is the SMILES notation for 3-[2-[3-amino-2,2-bis(aminomethyl)propoxy]-5-[2-(3-aminopropyl)-5-ethyl-4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]phenyl]phenyl]propyl 2-methylprop-2-enoate?

The canonical SMILES for 3-[2-[3-amino-2,2-bis(aminomethyl)propoxy]-5-[2-(3-aminopropyl)-5-ethyl-4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]phenyl]phenyl]propyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCCc1cc(-c2cc(CC)c(-c3ccc(C4CCC(CCCCC)CC4)cc3F)cc2CCCN)ccc1OCC(CN)(CN)CN.

What is the InChIKey of 3-[2-[3-amino-2,2-bis(aminomethyl)propoxy]-5-[2-(3-aminopropyl)-5-ethyl-4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]phenyl]phenyl]propyl 2-methylprop-2-enoate?

The InChIKey is FQAOLPOCWZXZIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H67FN4O3/c1-5-7-8-11-33-14-16-35(17-15-33)36-18-20-40(43(47)27-36)42-26-37(12-9-22-48)41(25-34(42)6-2)38-19-21-44(54-31-46(28-49,29-50)30-51)39(24-38)13-10-23-53-45(52)32(3)4/h18-21,24-27,33,35H,3,5-17,22-23,28-31,48-51H2,1-2,4H3.

What are the key properties of 3-[2-[3-amino-2,2-bis(aminomethyl)propoxy]-5-[2-(3-aminopropyl)-5-ethyl-4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]phenyl]phenyl]propyl 2-methylprop-2-enoate?

3-[2-[3-amino-2,2-bis(aminomethyl)propoxy]-5-[2-(3-aminopropyl)-5-ethyl-4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]phenyl]phenyl]propyl 2-methylprop-2-enoate has a molecular weight of 743.06 g/mol, XLogP of 8.76, 22 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[3-amino-2,2-bis(aminomethyl)propoxy]-5-[2-(3-aminopropyl)-5-ethyl-4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]phenyl]phenyl]propyl 2-methylprop-2-enoate is sourced from PubChem (CID 155300566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).