(1R,2R,3S,5S)-2-[[2-chloro-5-(2-methoxyethyl)phenyl]methyl-cyclopropylcarbamoyl]-3-[4-[(3R)-3-(2,6-dichloro-4-methylphenoxy)pyrrolidin-1-yl]phenyl]-8-azabicyclo[3.2.1]octane-8-carboxylic acid

C39H44Cl3N3O5 — CID 152750370

IUPAC(1R,2R,3S,5S)-2-[[2-chloro-5-(2-methoxyethyl)phenyl]methyl-cyclopropylcarbamoyl]-3-[4-[(3R)-3-(2,6-dichloro-4-methylphenoxy)pyrrolidin-1-yl]phenyl]-8-azabicyclo[3.2.1]octane-8-carboxylic acid
SMILESCOCCc1ccc(Cl)c(CN(C(=O)[C@@H]2[C@@H](c3ccc(N4CC[C@@H](Oc5c(Cl)cc(C)cc5Cl)C4)cc3)C[C@@H]3CC[C@H]2N3C(=O)O)C2CC2)c1
InChIInChI=1S/C39H44Cl3N3O5/c1-23-17-33(41)37(34(42)18-23)50-30-13-15-43(22-30)27-6-4-25(5-7-27)31-20-29-10-12-35(45(29)39(47)48)36(31)38(46)44(28-8-9-28)21-26-19-24(14-16-49-2)3-11-32(26)40/h3-7,11,17-19,28-31,35-36H,8-10,12-16,20-22H2,1-2H3,(H,47,48)/t29-,30+,31+,35+,36+/m0/s1
InChIKeyUQMGWIAZCAKHFY-AXXGXHOWSA-N
MW741.16 g/mol
LogP8.61
Rot. Bonds11

About (1R,2R,3S,5S)-2-[[2-chloro-5-(2-methoxyethyl)phenyl]methyl-cyclopropylcarbamoyl]-3-[4-[(3R)-3-(2,6-dichloro-4-methylphenoxy)pyrrolidin-1-yl]phenyl]-8-azabicyclo[3.2.1]octane-8-carboxylic acid

(1R,2R,3S,5S)-2-[[2-chloro-5-(2-methoxyethyl)phenyl]methyl-cyclopropylcarbamoyl]-3-[4-[(3R)-3-(2,6-dichloro-4-methylphenoxy)pyrrolidin-1-yl]phenyl]-8-azabicyclo[3.2.1]octane-8-carboxylic acid (PubChem CID 152750370) has the molecular formula C39H44Cl3N3O5 and a molecular weight of 741.16 g/mol. Its IUPAC name is (1R,2R,3S,5S)-2-[[2-chloro-5-(2-methoxyethyl)phenyl]methyl-cyclopropylcarbamoyl]-3-[4-[(3R)-3-(2,6-dichloro-4-methylphenoxy)pyrrolidin-1-yl]phenyl]-8-azabicyclo[3.2.1]octane-8-carboxylic acid.

Molecular Properties

Compound Name(1R,2R,3S,5S)-2-[[2-chloro-5-(2-methoxyethyl)phenyl]methyl-cyclopropylcarbamoyl]-3-[4-[(3R)-3-(2,6-dichloro-4-methylphenoxy)pyrrolidin-1-yl]phenyl]-8-azabicyclo[3.2.1]octane-8-carboxylic acid
PubChem CID152750370
Molecular FormulaC39H44Cl3N3O5
Molecular Weight741.16 g/mol
Exact Mass739.23
IUPAC Name(1R,2R,3S,5S)-2-[[2-chloro-5-(2-methoxyethyl)phenyl]methyl-cyclopropylcarbamoyl]-3-[4-[(3R)-3-(2,6-dichloro-4-methylphenoxy)pyrrolidin-1-yl]phenyl]-8-azabicyclo[3.2.1]octane-8-carboxylic acid
SMILESCOCCc1ccc(Cl)c(CN(C(=O)[C@@H]2[C@@H](c3ccc(N4CC[C@@H](Oc5c(Cl)cc(C)cc5Cl)C4)cc3)C[C@@H]3CC[C@H]2N3C(=O)O)C2CC2)c1
InChIInChI=1S/C39H44Cl3N3O5/c1-23-17-33(41)37(34(42)18-23)50-30-13-15-43(22-30)27-6-4-25(5-7-27)31-20-29-10-12-35(45(29)39(47)48)36(31)38(46)44(28-8-9-28)21-26-19-24(14-16-49-2)3-11-32(26)40/h3-7,11,17-19,28-31,35-36H,8-10,12-16,20-22H2,1-2H3,(H,47,48)/t29-,30+,31+,35+,36+/m0/s1
InChIKeyUQMGWIAZCAKHFY-AXXGXHOWSA-N
XLogP8.61
TPSA82.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500741.16
LogP ≤ 58.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,3S,5S)-2-[[2-chloro-5-(2-methoxyethyl)phenyl]methyl-cyclopropylcarbamoyl]-3-[4-[(3R)-3-(2,6-dichloro-4-methylphenoxy)pyrrolidin-1-yl]phenyl]-8-azabicyclo[3.2.1]octane-8-carboxylic acid?
The IUPAC name of (1R,2R,3S,5S)-2-[[2-chloro-5-(2-methoxyethyl)phenyl]methyl-cyclopropylcarbamoyl]-3-[4-[(3R)-3-(2,6-dichloro-4-methylphenoxy)pyrrolidin-1-yl]phenyl]-8-azabicyclo[3.2.1]octane-8-carboxylic acid (CID 152750370) is (1R,2R,3S,5S)-2-[[2-chloro-5-(2-methoxyethyl)phenyl]methyl-cyclopropylcarbamoyl]-3-[4-[(3R)-3-(2,6-dichloro-4-methylphenoxy)pyrrolidin-1-yl]phenyl]-8-azabicyclo[3.2.1]octane-8-carboxylic acid.
What is the SMILES notation for (1R,2R,3S,5S)-2-[[2-chloro-5-(2-methoxyethyl)phenyl]methyl-cyclopropylcarbamoyl]-3-[4-[(3R)-3-(2,6-dichloro-4-methylphenoxy)pyrrolidin-1-yl]phenyl]-8-azabicyclo[3.2.1]octane-8-carboxylic acid?
The canonical SMILES for (1R,2R,3S,5S)-2-[[2-chloro-5-(2-methoxyethyl)phenyl]methyl-cyclopropylcarbamoyl]-3-[4-[(3R)-3-(2,6-dichloro-4-methylphenoxy)pyrrolidin-1-yl]phenyl]-8-azabicyclo[3.2.1]octane-8-carboxylic acid is COCCc1ccc(Cl)c(CN(C(=O)[C@@H]2[C@@H](c3ccc(N4CC[C@@H](Oc5c(Cl)cc(C)cc5Cl)C4)cc3)C[C@@H]3CC[C@H]2N3C(=O)O)C2CC2)c1.
What is the InChIKey of (1R,2R,3S,5S)-2-[[2-chloro-5-(2-methoxyethyl)phenyl]methyl-cyclopropylcarbamoyl]-3-[4-[(3R)-3-(2,6-dichloro-4-methylphenoxy)pyrrolidin-1-yl]phenyl]-8-azabicyclo[3.2.1]octane-8-carboxylic acid?
The InChIKey is UQMGWIAZCAKHFY-AXXGXHOWSA-N. The full InChI is InChI=1S/C39H44Cl3N3O5/c1-23-17-33(41)37(34(42)18-23)50-30-13-15-43(22-30)27-6-4-25(5-7-27)31-20-29-10-12-35(45(29)39(47)48)36(31)38(46)44(28-8-9-28)21-26-19-24(14-16-49-2)3-11-32(26)40/h3-7,11,17-19,28-31,35-36H,8-10,12-16,20-22H2,1-2H3,(H,47,48)/t29-,30+,31+,35+,36+/m0/s1.
What are the key properties of (1R,2R,3S,5S)-2-[[2-chloro-5-(2-methoxyethyl)phenyl]methyl-cyclopropylcarbamoyl]-3-[4-[(3R)-3-(2,6-dichloro-4-methylphenoxy)pyrrolidin-1-yl]phenyl]-8-azabicyclo[3.2.1]octane-8-carboxylic acid?
(1R,2R,3S,5S)-2-[[2-chloro-5-(2-methoxyethyl)phenyl]methyl-cyclopropylcarbamoyl]-3-[4-[(3R)-3-(2,6-dichloro-4-methylphenoxy)pyrrolidin-1-yl]phenyl]-8-azabicyclo[3.2.1]octane-8-carboxylic acid has a molecular weight of 741.16 g/mol, XLogP of 8.61, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3S,5S)-2-[[2-chloro-5-(2-methoxyethyl)phenyl]methyl-cyclopropylcarbamoyl]-3-[4-[(3R)-3-(2,6-dichloro-4-methylphenoxy)pyrrolidin-1-yl]phenyl]-8-azabicyclo[3.2.1]octane-8-carboxylic acid is sourced from PubChem (CID 152750370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).