3-(5-amino-5-oxopentanoyl)-7-[4-[3-(2-bromo-5-fluorophenoxy)propyl]phenyl]-N-[2-(2-chlorophenyl)ethyl]-N-cyclopropyl-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide

C39H43BrClFN4O4 — CID 142670116

IUPAC3-(5-amino-5-oxopentanoyl)-7-[4-[3-(2-bromo-5-fluorophenoxy)propyl]phenyl]-N-[2-(2-chlorophenyl)ethyl]-N-cyclopropyl-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide
SMILESNC(=O)CCCC(=O)N1CC2CC(c3ccc(CCCOc4cc(F)ccc4Br)cc3)=C(C(=O)N(CCc3ccccc3Cl)C3CC3)C(C1)N2
InChIInChI=1S/C39H43BrClFN4O4/c40-32-17-14-28(42)21-35(32)50-20-4-5-25-10-12-26(13-11-25)31-22-29-23-45(37(48)9-3-8-36(43)47)24-34(44-29)38(31)39(49)46(30-15-16-30)19-18-27-6-1-2-7-33(27)41/h1-2,6-7,10-14,17,21,29-30,34,44H,3-5,8-9,15-16,18-20,22-24H2,(H2,43,47)
InChIKeyMTABOYNGBJVQKK-UHFFFAOYSA-N
MW766.15 g/mol
LogP6.47
Rot. Bonds15

About 3-(5-amino-5-oxopentanoyl)-7-[4-[3-(2-bromo-5-fluorophenoxy)propyl]phenyl]-N-[2-(2-chlorophenyl)ethyl]-N-cyclopropyl-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide

3-(5-amino-5-oxopentanoyl)-7-[4-[3-(2-bromo-5-fluorophenoxy)propyl]phenyl]-N-[2-(2-chlorophenyl)ethyl]-N-cyclopropyl-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide (PubChem CID 142670116) has the molecular formula C39H43BrClFN4O4 and a molecular weight of 766.15 g/mol. Its IUPAC name is 3-(5-amino-5-oxopentanoyl)-7-[4-[3-(2-bromo-5-fluorophenoxy)propyl]phenyl]-N-[2-(2-chlorophenyl)ethyl]-N-cyclopropyl-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide.

Molecular Properties

Compound Name3-(5-amino-5-oxopentanoyl)-7-[4-[3-(2-bromo-5-fluorophenoxy)propyl]phenyl]-N-[2-(2-chlorophenyl)ethyl]-N-cyclopropyl-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide
PubChem CID142670116
Molecular FormulaC39H43BrClFN4O4
Molecular Weight766.15 g/mol
Exact Mass764.21
IUPAC Name3-(5-amino-5-oxopentanoyl)-7-[4-[3-(2-bromo-5-fluorophenoxy)propyl]phenyl]-N-[2-(2-chlorophenyl)ethyl]-N-cyclopropyl-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide
SMILESNC(=O)CCCC(=O)N1CC2CC(c3ccc(CCCOc4cc(F)ccc4Br)cc3)=C(C(=O)N(CCc3ccccc3Cl)C3CC3)C(C1)N2
InChIInChI=1S/C39H43BrClFN4O4/c40-32-17-14-28(42)21-35(32)50-20-4-5-25-10-12-26(13-11-25)31-22-29-23-45(37(48)9-3-8-36(43)47)24-34(44-29)38(31)39(49)46(30-15-16-30)19-18-27-6-1-2-7-33(27)41/h1-2,6-7,10-14,17,21,29-30,34,44H,3-5,8-9,15-16,18-20,22-24H2,(H2,43,47)
InChIKeyMTABOYNGBJVQKK-UHFFFAOYSA-N
XLogP6.47
TPSA104.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500766.15
LogP ≤ 56.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(5-amino-5-oxopentanoyl)-7-[4-[3-(2-bromo-5-fluorophenoxy)propyl]phenyl]-N-[2-(2-chlorophenyl)ethyl]-N-cyclopropyl-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide?
The IUPAC name of 3-(5-amino-5-oxopentanoyl)-7-[4-[3-(2-bromo-5-fluorophenoxy)propyl]phenyl]-N-[2-(2-chlorophenyl)ethyl]-N-cyclopropyl-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide (CID 142670116) is 3-(5-amino-5-oxopentanoyl)-7-[4-[3-(2-bromo-5-fluorophenoxy)propyl]phenyl]-N-[2-(2-chlorophenyl)ethyl]-N-cyclopropyl-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide.
What is the SMILES notation for 3-(5-amino-5-oxopentanoyl)-7-[4-[3-(2-bromo-5-fluorophenoxy)propyl]phenyl]-N-[2-(2-chlorophenyl)ethyl]-N-cyclopropyl-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide?
The canonical SMILES for 3-(5-amino-5-oxopentanoyl)-7-[4-[3-(2-bromo-5-fluorophenoxy)propyl]phenyl]-N-[2-(2-chlorophenyl)ethyl]-N-cyclopropyl-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide is NC(=O)CCCC(=O)N1CC2CC(c3ccc(CCCOc4cc(F)ccc4Br)cc3)=C(C(=O)N(CCc3ccccc3Cl)C3CC3)C(C1)N2.
What is the InChIKey of 3-(5-amino-5-oxopentanoyl)-7-[4-[3-(2-bromo-5-fluorophenoxy)propyl]phenyl]-N-[2-(2-chlorophenyl)ethyl]-N-cyclopropyl-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide?
The InChIKey is MTABOYNGBJVQKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H43BrClFN4O4/c40-32-17-14-28(42)21-35(32)50-20-4-5-25-10-12-26(13-11-25)31-22-29-23-45(37(48)9-3-8-36(43)47)24-34(44-29)38(31)39(49)46(30-15-16-30)19-18-27-6-1-2-7-33(27)41/h1-2,6-7,10-14,17,21,29-30,34,44H,3-5,8-9,15-16,18-20,22-24H2,(H2,43,47).
What are the key properties of 3-(5-amino-5-oxopentanoyl)-7-[4-[3-(2-bromo-5-fluorophenoxy)propyl]phenyl]-N-[2-(2-chlorophenyl)ethyl]-N-cyclopropyl-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide?
3-(5-amino-5-oxopentanoyl)-7-[4-[3-(2-bromo-5-fluorophenoxy)propyl]phenyl]-N-[2-(2-chlorophenyl)ethyl]-N-cyclopropyl-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide has a molecular weight of 766.15 g/mol, XLogP of 6.47, 15 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-amino-5-oxopentanoyl)-7-[4-[3-(2-bromo-5-fluorophenoxy)propyl]phenyl]-N-[2-(2-chlorophenyl)ethyl]-N-cyclopropyl-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide is sourced from PubChem (CID 142670116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).