4-[(1R,5S)-6-[(2-chlorophenyl)methyl-cyclopropylcarbamoyl]-7-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-3,9-diazabicyclo[3.3.1]non-6-en-9-yl]-4-oxobutanoic acid

C37H37ClF3N3O5 — CID 10349730

IUPAC4-[(1R,5S)-6-[(2-chlorophenyl)methyl-cyclopropylcarbamoyl]-7-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-3,9-diazabicyclo[3.3.1]non-6-en-9-yl]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)N1[C@H]2CNC[C@@H]1C(C(=O)N(Cc1ccccc1Cl)C1CC1)=C(c1ccc(CCCOc3c(F)ccc(F)c3F)cc1)C2
InChIInChI=1S/C37H37ClF3N3O5/c38-28-6-2-1-5-24(28)21-43(25-11-12-25)37(48)34-27(18-26-19-42-20-31(34)44(26)32(45)15-16-33(46)47)23-9-7-22(8-10-23)4-3-17-49-36-30(40)14-13-29(39)35(36)41/h1-2,5-10,13-14,25-26,31,42H,3-4,11-12,15-21H2,(H,46,47)/t26-,31-/m1/s1
InChIKeyGOHPDQSXXBUKAB-MXBOTTGLSA-N
MW696.17 g/mol
LogP6.15
Rot. Bonds13

About 4-[(1R,5S)-6-[(2-chlorophenyl)methyl-cyclopropylcarbamoyl]-7-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-3,9-diazabicyclo[3.3.1]non-6-en-9-yl]-4-oxobutanoic acid

4-[(1R,5S)-6-[(2-chlorophenyl)methyl-cyclopropylcarbamoyl]-7-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-3,9-diazabicyclo[3.3.1]non-6-en-9-yl]-4-oxobutanoic acid (PubChem CID 10349730) has the molecular formula C37H37ClF3N3O5 and a molecular weight of 696.17 g/mol. Its IUPAC name is 4-[(1R,5S)-6-[(2-chlorophenyl)methyl-cyclopropylcarbamoyl]-7-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-3,9-diazabicyclo[3.3.1]non-6-en-9-yl]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[(1R,5S)-6-[(2-chlorophenyl)methyl-cyclopropylcarbamoyl]-7-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-3,9-diazabicyclo[3.3.1]non-6-en-9-yl]-4-oxobutanoic acid
PubChem CID10349730
Molecular FormulaC37H37ClF3N3O5
Molecular Weight696.17 g/mol
Exact Mass695.24
IUPAC Name4-[(1R,5S)-6-[(2-chlorophenyl)methyl-cyclopropylcarbamoyl]-7-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-3,9-diazabicyclo[3.3.1]non-6-en-9-yl]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)N1[C@H]2CNC[C@@H]1C(C(=O)N(Cc1ccccc1Cl)C1CC1)=C(c1ccc(CCCOc3c(F)ccc(F)c3F)cc1)C2
InChIInChI=1S/C37H37ClF3N3O5/c38-28-6-2-1-5-24(28)21-43(25-11-12-25)37(48)34-27(18-26-19-42-20-31(34)44(26)32(45)15-16-33(46)47)23-9-7-22(8-10-23)4-3-17-49-36-30(40)14-13-29(39)35(36)41/h1-2,5-10,13-14,25-26,31,42H,3-4,11-12,15-21H2,(H,46,47)/t26-,31-/m1/s1
InChIKeyGOHPDQSXXBUKAB-MXBOTTGLSA-N
XLogP6.15
TPSA99.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500696.17
LogP ≤ 56.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze 4-[(1R,5S)-6-[(2-chlorophenyl)methyl-cyclopropylcarbamoyl]-7-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-3,9-diazabicyclo[3.3.1]non-6-en-9-yl]-4-oxobutanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(1R,5S)-6-[(2-chlorophenyl)methyl-cyclopropylcarbamoyl]-7-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-3,9-diazabicyclo[3.3.1]non-6-en-9-yl]-4-oxobutanoic acid?
The IUPAC name of 4-[(1R,5S)-6-[(2-chlorophenyl)methyl-cyclopropylcarbamoyl]-7-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-3,9-diazabicyclo[3.3.1]non-6-en-9-yl]-4-oxobutanoic acid (CID 10349730) is 4-[(1R,5S)-6-[(2-chlorophenyl)methyl-cyclopropylcarbamoyl]-7-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-3,9-diazabicyclo[3.3.1]non-6-en-9-yl]-4-oxobutanoic acid.
What is the SMILES notation for 4-[(1R,5S)-6-[(2-chlorophenyl)methyl-cyclopropylcarbamoyl]-7-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-3,9-diazabicyclo[3.3.1]non-6-en-9-yl]-4-oxobutanoic acid?
The canonical SMILES for 4-[(1R,5S)-6-[(2-chlorophenyl)methyl-cyclopropylcarbamoyl]-7-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-3,9-diazabicyclo[3.3.1]non-6-en-9-yl]-4-oxobutanoic acid is O=C(O)CCC(=O)N1[C@H]2CNC[C@@H]1C(C(=O)N(Cc1ccccc1Cl)C1CC1)=C(c1ccc(CCCOc3c(F)ccc(F)c3F)cc1)C2.
What is the InChIKey of 4-[(1R,5S)-6-[(2-chlorophenyl)methyl-cyclopropylcarbamoyl]-7-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-3,9-diazabicyclo[3.3.1]non-6-en-9-yl]-4-oxobutanoic acid?
The InChIKey is GOHPDQSXXBUKAB-MXBOTTGLSA-N. The full InChI is InChI=1S/C37H37ClF3N3O5/c38-28-6-2-1-5-24(28)21-43(25-11-12-25)37(48)34-27(18-26-19-42-20-31(34)44(26)32(45)15-16-33(46)47)23-9-7-22(8-10-23)4-3-17-49-36-30(40)14-13-29(39)35(36)41/h1-2,5-10,13-14,25-26,31,42H,3-4,11-12,15-21H2,(H,46,47)/t26-,31-/m1/s1.
What are the key properties of 4-[(1R,5S)-6-[(2-chlorophenyl)methyl-cyclopropylcarbamoyl]-7-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-3,9-diazabicyclo[3.3.1]non-6-en-9-yl]-4-oxobutanoic acid?
4-[(1R,5S)-6-[(2-chlorophenyl)methyl-cyclopropylcarbamoyl]-7-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-3,9-diazabicyclo[3.3.1]non-6-en-9-yl]-4-oxobutanoic acid has a molecular weight of 696.17 g/mol, XLogP of 6.15, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1R,5S)-6-[(2-chlorophenyl)methyl-cyclopropylcarbamoyl]-7-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-3,9-diazabicyclo[3.3.1]non-6-en-9-yl]-4-oxobutanoic acid is sourced from PubChem (CID 10349730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).