(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

IUPAC(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
SMILESCCCCCC(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
InChIInChI=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)
InChIKeyNBIUYHFQZBWDEM-UHFFFAOYSA-N
MW725.16 g/mol
LogP14.24
Rot. Bonds26

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 CID166727396
Molecular FormulaC46H80N2O4
Molecular Weight725.16 g/mol
Exact Mass724.61
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
SMILESCCCCCC(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
InChIInChI=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)
InChIKeyNBIUYHFQZBWDEM-UHFFFAOYSA-N
XLogP14.24
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds26
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500725.16
LogP ≤ 514.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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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).