(2-heptan-2-yl-3-methyloct-1-enyl) N-[2-[3-[2-[(2-heptan-2-yl-3-methyloct-1-enoxy)carbonylamino]propan-2-yl]phenyl]propan-2-yl]carbamate

C46H80N2O4 — CID 166727396

About (2-heptan-2-yl-3-methyloct-1-enyl) N-[2-[3-[2-[(2-heptan-2-yl-3-methyloct-1-enoxy)carbonylamino]propan-2-yl]phenyl]propan-2-yl]carbamate

(2-heptan-2-yl-3-methyloct-1-enyl) N-[2-[3-[2-[(2-heptan-2-yl-3-methyloct-1-enoxy)carbonylamino]propan-2-yl]phenyl]propan-2-yl]carbamate (PubChem CID 166727396) has the molecular formula C46H80N2O4 and a molecular weight of 725.16 g/mol. Its IUPAC name is (2-heptan-2-yl-3-methyloct-1-enyl) N-[2-[3-[2-[(2-heptan-2-yl-3-methyloct-1-enoxy)carbonylamino]propan-2-yl]phenyl]propan-2-yl]carbamate.

Molecular Properties

• Compound Name: (2-heptan-2-yl-3-methyloct-1-enyl) N-[2-[3-[2-[(2-heptan-2-yl-3-methyloct-1-enoxy)carbonylamino]propan-2-yl]phenyl]propan-2-yl]carbamate
• PubChem CID: 166727396
• Molecular Formula: C46H80N2O4
• Molecular Weight: 725.16 g/mol
• Exact Mass: 724.61
• IUPAC Name: (2-heptan-2-yl-3-methyloct-1-enyl) N-[2-[3-[2-[(2-heptan-2-yl-3-methyloct-1-enoxy)carbonylamino]propan-2-yl]phenyl]propan-2-yl]carbamate
• SMILES: CCCCCC(C)C(=COC(=O)NC(C)(C)c1cccc(C(C)(C)NC(=O)OC=C(C(C)CCCCC)C(C)CCCCC)c1)C(C)CCCCC
• InChI: InChI=1S/C46H80N2O4/c1-13-17-21-26-35(5)41(36(6)27-22-18-14-2)33-51-43(49)47-45(9,10)39-30-25-31-40(32-39)46(11,12)48-44(50)52-34-42(37(7)28-23-19-15-3)38(8)29-24-20-16-4/h25,30-38H,13-24,26-29H2,1-12H3,(H,47,49)(H,48,50)
• InChIKey: NBIUYHFQZBWDEM-UHFFFAOYSA-N
• XLogP: 14.24
• TPSA: 76.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 26
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	725.16
LogP ≤ 5	14.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2-heptan-2-yl-3-methyloct-1-enyl) N-[2-[3-[2-[(2-heptan-2-yl-3-methyloct-1-enoxy)carbonylamino]propan-2-yl]phenyl]propan-2-yl]carbamate?

The IUPAC name of (2-heptan-2-yl-3-methyloct-1-enyl) N-[2-[3-[2-[(2-heptan-2-yl-3-methyloct-1-enoxy)carbonylamino]propan-2-yl]phenyl]propan-2-yl]carbamate (CID 166727396) is (2-heptan-2-yl-3-methyloct-1-enyl) N-[2-[3-[2-[(2-heptan-2-yl-3-methyloct-1-enoxy)carbonylamino]propan-2-yl]phenyl]propan-2-yl]carbamate.

What is the SMILES notation for (2-heptan-2-yl-3-methyloct-1-enyl) N-[2-[3-[2-[(2-heptan-2-yl-3-methyloct-1-enoxy)carbonylamino]propan-2-yl]phenyl]propan-2-yl]carbamate?

The canonical SMILES for (2-heptan-2-yl-3-methyloct-1-enyl) N-[2-[3-[2-[(2-heptan-2-yl-3-methyloct-1-enoxy)carbonylamino]propan-2-yl]phenyl]propan-2-yl]carbamate is CCCCCC(C)C(=COC(=O)NC(C)(C)c1cccc(C(C)(C)NC(=O)OC=C(C(C)CCCCC)C(C)CCCCC)c1)C(C)CCCCC.

What is the InChIKey of (2-heptan-2-yl-3-methyloct-1-enyl) N-[2-[3-[2-[(2-heptan-2-yl-3-methyloct-1-enoxy)carbonylamino]propan-2-yl]phenyl]propan-2-yl]carbamate?

The InChIKey is NBIUYHFQZBWDEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H80N2O4/c1-13-17-21-26-35(5)41(36(6)27-22-18-14-2)33-51-43(49)47-45(9,10)39-30-25-31-40(32-39)46(11,12)48-44(50)52-34-42(37(7)28-23-19-15-3)38(8)29-24-20-16-4/h25,30-38H,13-24,26-29H2,1-12H3,(H,47,49)(H,48,50).

What are the key properties of (2-heptan-2-yl-3-methyloct-1-enyl) N-[2-[3-[2-[(2-heptan-2-yl-3-methyloct-1-enoxy)carbonylamino]propan-2-yl]phenyl]propan-2-yl]carbamate?

(2-heptan-2-yl-3-methyloct-1-enyl) N-[2-[3-[2-[(2-heptan-2-yl-3-methyloct-1-enoxy)carbonylamino]propan-2-yl]phenyl]propan-2-yl]carbamate has a molecular weight of 725.16 g/mol, XLogP of 14.24, 26 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2-heptan-2-yl-3-methyloct-1-enyl) N-[2-[3-[2-[(2-heptan-2-yl-3-methyloct-1-enoxy)carbonylamino]propan-2-yl]phenyl]propan-2-yl]carbamate is sourced from PubChem (CID 166727396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).