(3S)-5-[(1R,5S)-7-[4-[3-(2-bromo-5-fluorophenoxy)propyl]phenyl]-6-[cyclopropyl-[(2-methylphenyl)methyl]carbamoyl]-3,9-diazabicyclo[3.3.1]non-6-en-3-yl]-3-hydroxy-5-oxopentanoic acid

C39H43BrFN3O6 — CID 91010914

IUPAC(3S)-5-[(1R,5S)-7-[4-[3-(2-bromo-5-fluorophenoxy)propyl]phenyl]-6-[cyclopropyl-[(2-methylphenyl)methyl]carbamoyl]-3,9-diazabicyclo[3.3.1]non-6-en-3-yl]-3-hydroxy-5-oxopentanoic acid
SMILESCc1ccccc1CN(C(=O)C1=C(c2ccc(CCCOc3cc(F)ccc3Br)cc2)C[C@@H]2CN(C(=O)C[C@H](O)CC(=O)O)C[C@H]1N2)C1CC1
InChIInChI=1S/C39H43BrFN3O6/c1-24-5-2-3-7-27(24)21-44(30-13-14-30)39(49)38-32(18-29-22-43(23-34(38)42-29)36(46)19-31(45)20-37(47)48)26-10-8-25(9-11-26)6-4-16-50-35-17-28(41)12-15-33(35)40/h2-3,5,7-12,15,17,29-31,34,42,45H,4,6,13-14,16,18-23H2,1H3,(H,47,48)/t29-,31+,34-/m1/s1
InChIKeyHTXXQEMHRFFWHT-YHDFVFTKSA-N
MW748.69 g/mol
LogP5.65
Rot. Bonds14

About (3S)-5-[(1R,5S)-7-[4-[3-(2-bromo-5-fluorophenoxy)propyl]phenyl]-6-[cyclopropyl-[(2-methylphenyl)methyl]carbamoyl]-3,9-diazabicyclo[3.3.1]non-6-en-3-yl]-3-hydroxy-5-oxopentanoic acid

(3S)-5-[(1R,5S)-7-[4-[3-(2-bromo-5-fluorophenoxy)propyl]phenyl]-6-[cyclopropyl-[(2-methylphenyl)methyl]carbamoyl]-3,9-diazabicyclo[3.3.1]non-6-en-3-yl]-3-hydroxy-5-oxopentanoic acid (PubChem CID 91010914) has the molecular formula C39H43BrFN3O6 and a molecular weight of 748.69 g/mol. Its IUPAC name is (3S)-5-[(1R,5S)-7-[4-[3-(2-bromo-5-fluorophenoxy)propyl]phenyl]-6-[cyclopropyl-[(2-methylphenyl)methyl]carbamoyl]-3,9-diazabicyclo[3.3.1]non-6-en-3-yl]-3-hydroxy-5-oxopentanoic acid.

Molecular Properties

Compound Name(3S)-5-[(1R,5S)-7-[4-[3-(2-bromo-5-fluorophenoxy)propyl]phenyl]-6-[cyclopropyl-[(2-methylphenyl)methyl]carbamoyl]-3,9-diazabicyclo[3.3.1]non-6-en-3-yl]-3-hydroxy-5-oxopentanoic acid
PubChem CID91010914
Molecular FormulaC39H43BrFN3O6
Molecular Weight748.69 g/mol
Exact Mass747.23
IUPAC Name(3S)-5-[(1R,5S)-7-[4-[3-(2-bromo-5-fluorophenoxy)propyl]phenyl]-6-[cyclopropyl-[(2-methylphenyl)methyl]carbamoyl]-3,9-diazabicyclo[3.3.1]non-6-en-3-yl]-3-hydroxy-5-oxopentanoic acid
SMILESCc1ccccc1CN(C(=O)C1=C(c2ccc(CCCOc3cc(F)ccc3Br)cc2)C[C@@H]2CN(C(=O)C[C@H](O)CC(=O)O)C[C@H]1N2)C1CC1
InChIInChI=1S/C39H43BrFN3O6/c1-24-5-2-3-7-27(24)21-44(30-13-14-30)39(49)38-32(18-29-22-43(23-34(38)42-29)36(46)19-31(45)20-37(47)48)26-10-8-25(9-11-26)6-4-16-50-35-17-28(41)12-15-33(35)40/h2-3,5,7-12,15,17,29-31,34,42,45H,4,6,13-14,16,18-23H2,1H3,(H,47,48)/t29-,31+,34-/m1/s1
InChIKeyHTXXQEMHRFFWHT-YHDFVFTKSA-N
XLogP5.65
TPSA119.41 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500748.69
LogP ≤ 55.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (3S)-5-[(1R,5S)-7-[4-[3-(2-bromo-5-fluorophenoxy)propyl]phenyl]-6-[cyclopropyl-[(2-methylphenyl)methyl]carbamoyl]-3,9-diazabicyclo[3.3.1]non-6-en-3-yl]-3-hydroxy-5-oxopentanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-5-[(1R,5S)-7-[4-[3-(2-bromo-5-fluorophenoxy)propyl]phenyl]-6-[cyclopropyl-[(2-methylphenyl)methyl]carbamoyl]-3,9-diazabicyclo[3.3.1]non-6-en-3-yl]-3-hydroxy-5-oxopentanoic acid?
The IUPAC name of (3S)-5-[(1R,5S)-7-[4-[3-(2-bromo-5-fluorophenoxy)propyl]phenyl]-6-[cyclopropyl-[(2-methylphenyl)methyl]carbamoyl]-3,9-diazabicyclo[3.3.1]non-6-en-3-yl]-3-hydroxy-5-oxopentanoic acid (CID 91010914) is (3S)-5-[(1R,5S)-7-[4-[3-(2-bromo-5-fluorophenoxy)propyl]phenyl]-6-[cyclopropyl-[(2-methylphenyl)methyl]carbamoyl]-3,9-diazabicyclo[3.3.1]non-6-en-3-yl]-3-hydroxy-5-oxopentanoic acid.
What is the SMILES notation for (3S)-5-[(1R,5S)-7-[4-[3-(2-bromo-5-fluorophenoxy)propyl]phenyl]-6-[cyclopropyl-[(2-methylphenyl)methyl]carbamoyl]-3,9-diazabicyclo[3.3.1]non-6-en-3-yl]-3-hydroxy-5-oxopentanoic acid?
The canonical SMILES for (3S)-5-[(1R,5S)-7-[4-[3-(2-bromo-5-fluorophenoxy)propyl]phenyl]-6-[cyclopropyl-[(2-methylphenyl)methyl]carbamoyl]-3,9-diazabicyclo[3.3.1]non-6-en-3-yl]-3-hydroxy-5-oxopentanoic acid is Cc1ccccc1CN(C(=O)C1=C(c2ccc(CCCOc3cc(F)ccc3Br)cc2)C[C@@H]2CN(C(=O)C[C@H](O)CC(=O)O)C[C@H]1N2)C1CC1.
What is the InChIKey of (3S)-5-[(1R,5S)-7-[4-[3-(2-bromo-5-fluorophenoxy)propyl]phenyl]-6-[cyclopropyl-[(2-methylphenyl)methyl]carbamoyl]-3,9-diazabicyclo[3.3.1]non-6-en-3-yl]-3-hydroxy-5-oxopentanoic acid?
The InChIKey is HTXXQEMHRFFWHT-YHDFVFTKSA-N. The full InChI is InChI=1S/C39H43BrFN3O6/c1-24-5-2-3-7-27(24)21-44(30-13-14-30)39(49)38-32(18-29-22-43(23-34(38)42-29)36(46)19-31(45)20-37(47)48)26-10-8-25(9-11-26)6-4-16-50-35-17-28(41)12-15-33(35)40/h2-3,5,7-12,15,17,29-31,34,42,45H,4,6,13-14,16,18-23H2,1H3,(H,47,48)/t29-,31+,34-/m1/s1.
What are the key properties of (3S)-5-[(1R,5S)-7-[4-[3-(2-bromo-5-fluorophenoxy)propyl]phenyl]-6-[cyclopropyl-[(2-methylphenyl)methyl]carbamoyl]-3,9-diazabicyclo[3.3.1]non-6-en-3-yl]-3-hydroxy-5-oxopentanoic acid?
(3S)-5-[(1R,5S)-7-[4-[3-(2-bromo-5-fluorophenoxy)propyl]phenyl]-6-[cyclopropyl-[(2-methylphenyl)methyl]carbamoyl]-3,9-diazabicyclo[3.3.1]non-6-en-3-yl]-3-hydroxy-5-oxopentanoic acid has a molecular weight of 748.69 g/mol, XLogP of 5.65, 14 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-5-[(1R,5S)-7-[4-[3-(2-bromo-5-fluorophenoxy)propyl]phenyl]-6-[cyclopropyl-[(2-methylphenyl)methyl]carbamoyl]-3,9-diazabicyclo[3.3.1]non-6-en-3-yl]-3-hydroxy-5-oxopentanoic acid is sourced from PubChem (CID 91010914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).